PubChemLite - Schembl3236648 (C29H31N3O4S)

Structural Information

Molecular Formula

SMILES

CCN(CC)CC1=CC=C(C=C1)C2=NN3C(C2)C4=CC=CC=C4OC3C(=O)C5=CC=C(C=C5)S(=O)(=O)C

InChI

InChI=1S/C29H31N3O4S/c1-4-31(5-2)19-20-10-12-21(13-11-20)25-18-26-24-8-6-7-9-27(24)36-29(32(26)30-25)28(33)22-14-16-23(17-15-22)37(3,34)35/h6-17,26,29H,4-5,18-19H2,1-3H3

InChIKey

QMHIXBBLOPRESB-UHFFFAOYSA-N

Compound name

[2-[4-(diethylaminomethyl)phenyl]-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-methylsulfonylphenyl)methanone

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]+	518.21083	226.3
[M+Na]+	540.19277	231.9
[M-H]-	516.19627	236.3
[M+NH4]+	535.23737	232.3
[M+K]+	556.16671	227.7
[M+H-H2O]+	500.20081	216.1
[M+HCOO]-	562.20175	235.9
[M+CH3COO]-	576.21740	233.1
[M+Na-2H]-	538.17822	225.8
[M]+	517.20300	231.9
[M]-	517.20410	231.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

518.21083

226.3

[M+Na]+

540.19277

231.9

[M-H]-

516.19627

236.3

[M+NH4]+

535.23737

232.3

[M+K]+

556.16671

227.7

[M+H-H2O]+

500.20081

216.1

[M+HCOO]-

562.20175

235.9

[M+CH3COO]-

576.21740

233.1

[M+Na-2H]-

538.17822

225.8

[M]+

517.20300

231.9

[M]-

517.20410

231.9

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

Schembl3236648

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe