CID 155987

5-(2-chloroacetyl)-4-methyl-2,3,4,5-tetrahydro-1h-1,5-benzodiazepin-2-one

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 149.8
[M+Na]+ 275.05578 158.1
[M-H]- 251.05928 151.4
[M+NH4]+ 270.10038 165.1
[M+K]+ 291.02972 157.6
[M+H-H2O]+ 235.06382 143.0
[M+HCOO]- 297.06476 161.6
[M+CH3COO]- 311.08041 192.3
[M+Na-2H]- 273.04123 153.6
[M]+ 252.06601 146.8
[M]- 252.06711 146.8
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.