CID 37597

36985-34-9

Structural Information

Molecular Formula
C15H12BrN3O
SMILES
C1C(=NC2=C(C=C(C=C2)Br)N(C1=O)C3=CC=CC=C3)N
InChI
InChI=1S/C15H12BrN3O/c16-10-6-7-12-13(8-10)19(11-4-2-1-3-5-11)15(20)9-14(17)18-12/h1-8H,9H2,(H2,17,18)
InChIKey
ZQMKOOCHXJRCFG-UHFFFAOYSA-N
Compound name
4-amino-8-bromo-1-phenyl-3H-1,5-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.01636 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.02364 164.8
[M+Na]+ 352.00558 175.6
[M-H]- 328.00908 173.1
[M+NH4]+ 347.05018 179.8
[M+K]+ 367.97952 167.6
[M+H-H2O]+ 312.01362 162.6
[M+HCOO]- 374.01456 182.5
[M+CH3COO]- 388.03021 177.3
[M+Na-2H]- 349.99103 171.4
[M]+ 329.01581 178.2
[M]- 329.01691 178.2
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

No patent data available for this compound.