CID 212745

7-chloro-1-(cyclohexylcarbonyl)-5-phenyl-1h-1,5-benzodiazepine-2,4(3h,5h)-dione

Structural Information

Molecular Formula
C22H21ClN2O3
SMILES
C1CCC(CC1)C(=O)N2C(=O)CC(=O)N(C3=C2C=CC(=C3)Cl)C4=CC=CC=C4
InChI
InChI=1S/C22H21ClN2O3/c23-16-11-12-18-19(13-16)24(17-9-5-2-6-10-17)20(26)14-21(27)25(18)22(28)15-7-3-1-4-8-15/h2,5-6,9-13,15H,1,3-4,7-8,14H2
InChIKey
JYJYCOCMVSVVHG-UHFFFAOYSA-N
Compound name
7-chloro-1-(cyclohexanecarbonyl)-5-phenyl-1,5-benzodiazepine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.12408 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.13136 193.5
[M+Na]+ 419.11330 199.6
[M-H]- 395.11680 201.0
[M+NH4]+ 414.15790 202.7
[M+K]+ 435.08724 197.5
[M+H-H2O]+ 379.12134 183.1
[M+HCOO]- 441.12228 202.0
[M+CH3COO]- 455.13793 201.3
[M+Na-2H]- 417.09875 192.4
[M]+ 396.12353 188.1
[M]- 396.12463 188.1
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.