CID 23275763

7-chloro-5-(2,6-difluorophenyl)-1,3-dihydro-2h-1,4-benzodiazepin-2-one

Structural Information

Molecular Formula
C15H9ClF2N2O
SMILES
C1C(=O)NC2=C(C=C(C=C2)Cl)C(=N1)C3=C(C=CC=C3F)F
InChI
InChI=1S/C15H9ClF2N2O/c16-8-4-5-12-9(6-8)15(19-7-13(21)20-12)14-10(17)2-1-3-11(14)18/h1-6H,7H2,(H,20,21)
InChIKey
WENMWXYJTWETRE-UHFFFAOYSA-N
Compound name
7-chloro-5-(2,6-difluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

306.03714 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.04442 160.3
[M+Na]+ 329.02636 171.8
[M-H]- 305.02986 163.1
[M+NH4]+ 324.07096 173.7
[M+K]+ 345.00030 168.7
[M+H-H2O]+ 289.03440 150.9
[M+HCOO]- 351.03534 172.4
[M+CH3COO]- 365.05099 171.2
[M+Na-2H]- 327.01181 164.4
[M]+ 306.03659 156.3
[M]- 306.03769 156.3
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