CID 155987

73416-91-8

Structural Information

Molecular Formula
C12H13ClN2O2
SMILES
CC1CC(=O)NC2=CC=CC=C2N1C(=O)CCl
InChI
InChI=1S/C12H13ClN2O2/c1-8-6-11(16)14-9-4-2-3-5-10(9)15(8)12(17)7-13/h2-5,8H,6-7H2,1H3,(H,14,16)
InChIKey
YCPNAYAAEMIXMZ-UHFFFAOYSA-N
Compound name
5-(2-chloroacetyl)-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

252.06656 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.07384 150.0
[M+Na]+ 275.05578 161.0
[M+NH4]+ 270.10038 156.6
[M+K]+ 291.02972 156.5
[M-H]- 251.05928 150.1
[M+Na-2H]- 273.04123 154.2
[M]+ 252.06601 151.7
[M]- 252.06711 151.7
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

No patent data available for this compound.