CID 120053

28797-48-0

Structural Information

Molecular Formula
C14H10ClN3O2
SMILES
C1=CC=C2C(=C1)C(=O)NC3=C(N2C(=O)CCl)N=CC=C3
InChI
InChI=1S/C14H10ClN3O2/c15-8-12(19)18-11-6-2-1-4-9(11)14(20)17-10-5-3-7-16-13(10)18/h1-7H,8H2,(H,17,20)
InChIKey
RMBZFWLMYVPNGI-UHFFFAOYSA-N
Compound name
11-(2-chloroacetyl)-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

6
References

83
Patents

287.04614 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.053416 159.3
[M+Na]+ 310.035358 169.6
[M-H]- 286.038864 160.8
[M+NH4]+ 305.079963 172.8
[M+K]+ 326.009298 167.4
[M+H-H2O]+ 270.043400 150.9
[M+HCOO]- 332.044341 170.4
[M+CH3COO]- 346.059991 169.8
[M+Na-2H]- 308.020806 166.0
[M]+ 287.04559142 157.8
[M]- 287.04668858 157.8
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

patents stripe