CID 71750235

868350-97-4

Structural Information

Molecular Formula
C15H12BrN3O
SMILES
CC1=NC(=CC=C1)C2=NCC(=O)NC3=C2C=C(C=C3)Br
InChI
InChI=1S/C15H12BrN3O/c1-9-3-2-4-13(18-9)15-11-7-10(16)5-6-12(11)19-14(20)8-17-15/h2-7H,8H2,1H3,(H,19,20)
InChIKey
QZOXQUQNSNCNFD-UHFFFAOYSA-N
Compound name
7-bromo-5-(6-methylpyridin-2-yl)-1,3-dihydro-1,4-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.01636 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.02364 163.9
[M+Na]+ 352.00558 175.3
[M-H]- 328.00908 170.4
[M+NH4]+ 347.05018 177.7
[M+K]+ 367.97952 166.7
[M+H-H2O]+ 312.01362 161.7
[M+HCOO]- 374.01456 178.9
[M+CH3COO]- 388.03021 176.1
[M+Na-2H]- 349.99103 170.8
[M]+ 329.01581 177.7
[M]- 329.01691 177.7
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.