CID 3075888

129178-92-3

Structural Information

Molecular Formula
C17H14BrClN2O
SMILES
CC1C(=O)N(C2=C(C=C(C=C2)Br)C(=N1)C3=CC=CC=C3Cl)C
InChI
InChI=1S/C17H14BrClN2O/c1-10-17(22)21(2)15-8-7-11(18)9-13(15)16(20-10)12-5-3-4-6-14(12)19/h3-10H,1-2H3
InChIKey
IFBWQIMNVMDGCK-UHFFFAOYSA-N
Compound name
7-bromo-5-(2-chlorophenyl)-1,3-dimethyl-3H-1,4-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

375.9978 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.00508 172.9
[M+Na]+ 398.98702 186.9
[M-H]- 374.99052 181.7
[M+NH4]+ 394.03162 188.3
[M+K]+ 414.96096 177.7
[M+H-H2O]+ 358.99506 171.3
[M+HCOO]- 420.99600 185.7
[M+CH3COO]- 435.01165 186.0
[M+Na-2H]- 396.97247 177.6
[M]+ 375.99725 190.9
[M]- 375.99835 190.9
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.