PubChemLite - Schembl5013080 (C30H30N4O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C30H30N4O2/c1-3-33(4-2)18-17-21-9-13-23(14-10-21)26-19-27-25-7-5-6-8-28(25)36-30(34(27)32-26)29(35)24-15-11-22(20-31)12-16-24/h5-16,27,30H,3-4,17-19H2,1-2H3

InChIKey

AKSGPCSDENJPSI-UHFFFAOYSA-N

Compound name

4-[2-[4-[2-(diethylamino)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]+	479.24416	221.5
[M+Na]+	501.22610	228.9
[M-H]-	477.22960	227.3
[M+NH4]+	496.27070	226.8
[M+K]+	517.20004	218.9
[M+H-H2O]+	461.23414	202.5
[M+HCOO]-	523.23508	232.4
[M+CH3COO]-	537.25073	226.3
[M+Na-2H]-	499.21155	218.9
[M]+	478.23633	217.5
[M]-	478.23743	217.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.24416

221.5

[M+Na]+

501.22610

228.9

[M-H]-

477.22960

227.3

[M+NH4]+

496.27070

226.8

[M+K]+

517.20004

218.9

[M+H-H2O]+

461.23414

202.5

[M+HCOO]-

523.23508

232.4

[M+CH3COO]-

537.25073

226.3

[M+Na-2H]-

499.21155

218.9

[M]+

478.23633

217.5

[M]-

478.23743

217.5

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

Schembl5013080

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe