PubChemLite - 4-[2-[4-[2-[2-dimethylaminoethyl(methyl)amino]ethyl]phenyl]-5,10b-dihydro-1h-pyrazolo[1,5-c][1,3]benzoxazine-5-carbonyl]benzonitrile (C31H33N5O2)

Structural Information

Molecular Formula

SMILES

CN(C)CCN(C)CCC1=CC=C(C=C1)C2=NN3C(C2)C4=CC=CC=C4OC3C(=O)C5=CC=C(C=C5)C#N

InChI

InChI=1S/C31H33N5O2/c1-34(2)18-19-35(3)17-16-22-8-12-24(13-9-22)27-20-28-26-6-4-5-7-29(26)38-31(36(28)33-27)30(37)25-14-10-23(21-32)11-15-25/h4-15,28,31H,16-20H2,1-3H3

InChIKey

DZZPQCIWTZMQFR-UHFFFAOYSA-N

Compound name

4-[2-[4-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]phenyl]-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine-5-carbonyl]benzonitrile

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	508.27071	228.8
[M+Na]+	530.25265	234.7
[M-H]-	506.25615	235.4
[M+NH4]+	525.29725	233.1
[M+K]+	546.22659	226.2
[M+H-H2O]+	490.26069	209.3
[M+HCOO]-	552.26163	240.5
[M+CH3COO]-	566.27728	233.0
[M+Na-2H]-	528.23810	225.8
[M]+	507.26288	225.5
[M]-	507.26398	225.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

508.27071

228.8

[M+Na]+

530.25265

234.7

[M-H]-

506.25615

235.4

[M+NH4]+

525.29725

233.1

[M+K]+

546.22659

226.2

[M+H-H2O]+

490.26069

209.3

[M+HCOO]-

552.26163

240.5

[M+CH3COO]-

566.27728

233.0

[M+Na-2H]-

528.23810

225.8

[M]+

507.26288

225.5

[M]-

507.26398

225.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

4-[2-[4-[2-[2-dimethylaminoethyl(methyl)amino]ethyl]phenyl]-5,10b-dihydro-1h-pyrazolo[1,5-c][1,3]benzoxazine-5-carbonyl]benzonitrile

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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