CID 5279121

Schembl643278

Structural Information

Molecular Formula
C22H16BrN3O2
SMILES
C1=CC=C(C=C1)C2=NC(C(=O)NC3=CC=CC=C32)NC(=O)C4=CC=C(C=C4)Br
InChI
InChI=1S/C22H16BrN3O2/c23-16-12-10-15(11-13-16)21(27)26-20-22(28)24-18-9-5-4-8-17(18)19(25-20)14-6-2-1-3-7-14/h1-13,20H,(H,24,28)(H,26,27)
InChIKey
KFWYTYHAJVUJBV-UHFFFAOYSA-N
Compound name
4-bromo-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

433.0426 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.04988 194.4
[M+Na]+ 456.03182 202.5
[M-H]- 432.03532 204.0
[M+NH4]+ 451.07642 204.3
[M+K]+ 472.00576 194.1
[M+H-H2O]+ 416.03986 191.2
[M+HCOO]- 478.04080 209.5
[M+CH3COO]- 492.05645 204.0
[M+Na-2H]- 454.01727 199.0
[M]+ 433.04205 206.6
[M]- 433.04315 206.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe