CID 5279401

Schembl644172

Structural Information

Molecular Formula
C22H22ClN3O2
SMILES
C1CCC(CC1)C(=O)NC2C(=O)NC3=C(C=CC(=C3)Cl)C(=N2)C4=CC=CC=C4
InChI
InChI=1S/C22H22ClN3O2/c23-16-11-12-17-18(13-16)24-22(28)20(25-19(17)14-7-3-1-4-8-14)26-21(27)15-9-5-2-6-10-15/h1,3-4,7-8,11-13,15,20H,2,5-6,9-10H2,(H,24,28)(H,26,27)
InChIKey
BLSGARKUMGNWNQ-UHFFFAOYSA-N
Compound name
N-(8-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)cyclohexanecarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

395.14005 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.14733 195.0
[M+Na]+ 418.12927 199.9
[M-H]- 394.13277 201.2
[M+NH4]+ 413.17387 203.3
[M+K]+ 434.10321 197.1
[M+H-H2O]+ 378.13731 184.5
[M+HCOO]- 440.13825 204.1
[M+CH3COO]- 454.15390 201.9
[M+Na-2H]- 416.11472 195.7
[M]+ 395.13950 187.8
[M]- 395.14060 187.8
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

patents stripe