CID 71709

2h-1,5-benzodiazepin-2-one, 8-chloro-1,3,4,5-tetrahydro-1-phenyl-

Structural Information

Molecular Formula
C15H13ClN2O
SMILES
C1CNC2=C(C=C(C=C2)Cl)N(C1=O)C3=CC=CC=C3
InChI
InChI=1S/C15H13ClN2O/c16-11-6-7-13-14(10-11)18(15(19)8-9-17-13)12-4-2-1-3-5-12/h1-7,10,17H,8-9H2
InChIKey
IUJQOUHDFKALCY-UHFFFAOYSA-N
Compound name
7-chloro-5-phenyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

103
Patents

272.07166 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.078936 159.2
[M+Na]+ 295.060878 167.8
[M-H]- 271.064384 163.5
[M+NH4]+ 290.105483 173.3
[M+K]+ 311.034818 165.3
[M+H-H2O]+ 255.068920 151.1
[M+HCOO]- 317.069861 171.8
[M+CH3COO]- 331.085511 169.8
[M+Na-2H]- 293.046326 164.5
[M]+ 272.07111142 154.8
[M]- 272.07220858 154.8
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