CID 2809

Clorazepic acid

Structural Information

Molecular Formula
C16H11ClN2O3
SMILES
C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)C(=O)O
InChI
InChI=1S/C16H11ClN2O3/c17-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)19-14(16(21)22)15(20)18-12/h1-8,14H,(H,18,20)(H,21,22)
InChIKey
XDDJGVMJFWAHJX-UHFFFAOYSA-N
Compound name
7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

349
References

28583
Patents

314.0458 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.05308 167.0
[M+Na]+ 337.03502 176.2
[M-H]- 313.03852 170.9
[M+NH4]+ 332.07962 178.9
[M+K]+ 353.00896 174.6
[M+H-H2O]+ 297.04306 159.2
[M+HCOO]- 359.04400 178.9
[M+CH3COO]- 373.05965 177.1
[M+Na-2H]- 335.02047 170.8
[M]+ 314.04525 164.6
[M]- 314.04635 164.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe