CID 2769705

7-bromo-5-phenyl-2,3,4,5-tetrahydro-1h-1,4-benzodiazepin-2-one

Structural Information

Molecular Formula
C15H13BrN2O
SMILES
C1C(=O)NC2=C(C=C(C=C2)Br)C(N1)C3=CC=CC=C3
InChI
InChI=1S/C15H13BrN2O/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h1-8,15,17H,9H2,(H,18,19)
InChIKey
OHKBVRBTRGJEMT-UHFFFAOYSA-N
Compound name
7-bromo-5-phenyl-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

19
Patents

316.02112 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.028396 162.9
[M+Na]+ 339.010338 171.9
[M-H]- 315.013844 168.6
[M+NH4]+ 334.054943 177.3
[M+K]+ 354.984278 162.8
[M+H-H2O]+ 299.018380 161.8
[M+HCOO]- 361.019321 176.4
[M+CH3COO]- 375.034971 174.2
[M+Na-2H]- 336.995786 168.9
[M]+ 316.02057142 173.0
[M]- 316.02166858 173.0
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