CID 475633

258850-08-7

Structural Information

Molecular Formula
C9H9ClN2O
SMILES
C1C2=C(C=CC(=C2)Cl)NC(=O)CN1
InChI
InChI=1S/C9H9ClN2O/c10-7-1-2-8-6(3-7)4-11-5-9(13)12-8/h1-3,11H,4-5H2,(H,12,13)
InChIKey
GPRMHDRJRXITMD-UHFFFAOYSA-N
Compound name
7-chloro-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

41
Patents

196.04034 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.04762 136.2
[M+Na]+ 219.02956 144.4
[M-H]- 195.03306 136.4
[M+NH4]+ 214.07416 152.7
[M+K]+ 235.00350 143.0
[M+H-H2O]+ 179.03760 129.8
[M+HCOO]- 241.03854 148.0
[M+CH3COO]- 255.05419 147.5
[M+Na-2H]- 217.01501 142.7
[M]+ 196.03979 130.0
[M]- 196.04089 130.0
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