PubChemLite - An-21 (C22H24N6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H24N6/c1-13-7-17(11-23)27-19-5-3-15(9-21(19)25-13)16-4-6-20-22(10-16)26-14(2)8-18(12-24)28-20/h3-6,9-10,13-14,17-18,25-28H,7-8H2,1-2H3

InChIKey

ALYBSJKAXHZDAT-UHFFFAOYSA-N

Compound name

7-(2-cyano-4-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-7-yl)-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]+	373.21352	188.0
[M+Na]+	395.19546	196.2
[M-H]-	371.19896	187.7
[M+NH4]+	390.24006	191.4
[M+K]+	411.16940	190.3
[M+H-H2O]+	355.20350	172.5
[M+HCOO]-	417.20444	188.5
[M+CH3COO]-	431.22009	189.5
[M+Na-2H]-	393.18091	185.8
[M]+	372.20569	173.7
[M]-	372.20679	173.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

373.21352

188.0

[M+Na]+

395.19546

196.2

[M-H]-

371.19896

187.7

[M+NH4]+

390.24006

191.4

[M+K]+

411.16940

190.3

[M+H-H2O]+

355.20350

172.5

[M+HCOO]-

417.20444

188.5

[M+CH3COO]-

431.22009

189.5

[M+Na-2H]-

393.18091

185.8

[M]+

372.20569

173.7

[M]-

372.20679

173.7

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

An-21

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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