CID 55768

An-21

Structural Information

Molecular Formula
C22H24N6
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

compound 2d structure
1
Annotation Hits

0
References

0
Patents

372.20624 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.21352 206.0
[M+Na]+ 395.19546 210.7
[M+NH4]+ 390.24006 205.0
[M+K]+ 411.16940 203.2
[M-H]- 371.19896 198.7
[M+Na-2H]- 393.18091 202.7
[M]+ 372.20569 203.7
[M]- 372.20679 203.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.