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-methyl-2-pyridinyl)-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]+ 330.023636 163.9
[M+Na]+ 352.005578 175.3
[M-H]- 328.009084 170.4
[M+NH4]+ 347.050183 177.7
[M+K]+ 367.979518 166.7
[M+H-H2O]+ 312.013620 161.7
[M+HCOO]- 374.014561 178.9
[M+CH3COO]- 388.030211 176.1
[M+Na-2H]- 349.991026 170.8
[M]+ 329.01581142 177.7
[M]- 329.01690858 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.