PubChemLite - 87896-44-4 (C22H24N6O)

Structural Information

Molecular Formula

SMILES

CC1CC(NC2=C(N1)C=C(C=C2)OC3=CC4=C(C=C3)NC(CC(N4)C)C#N)C#N

InChI

InChI=1S/C22H24N6O/c1-13-7-15(11-23)27-19-5-3-17(9-21(19)25-13)29-18-4-6-20-22(10-18)26-14(2)8-16(12-24)28-20/h3-6,9-10,13-16,25-28H,7-8H2,1-2H3

InChIKey

SDYYJDRCPVUGDM-UHFFFAOYSA-N

Compound name

7-[(2-cyano-4-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-7-yl)oxy]-4-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-2-carbonitrile

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]+	389.20845	189.0
[M+Na]+	411.19039	197.0
[M-H]-	387.19389	188.7
[M+NH4]+	406.23499	192.1
[M+K]+	427.16433	191.8
[M+H-H2O]+	371.19843	173.5
[M+HCOO]-	433.19937	189.6
[M+CH3COO]-	447.21502	190.5
[M+Na-2H]-	409.17584	187.0
[M]+	388.20062	175.4
[M]-	388.20172	175.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

389.20845

189.0

[M+Na]+

411.19039

197.0

[M-H]-

387.19389

188.7

[M+NH4]+

406.23499

192.1

[M+K]+

427.16433

191.8

[M+H-H2O]+

371.19843

173.5

[M+HCOO]-

433.19937

189.6

[M+CH3COO]-

447.21502

190.5

[M+Na-2H]-

409.17584

187.0

[M]+

388.20062

175.4

[M]-

388.20172

175.4

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

87896-44-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe