CID 3075884

129166-25-2

Structural Information

Molecular Formula
C16H12BrClN2O2
SMILES
CN1C2=C(C=C(C=C2)Br)C(=NC(C1=O)O)C3=CC=CC=C3Cl
InChI
InChI=1S/C16H12BrClN2O2/c1-20-13-7-6-9(17)8-11(13)14(19-15(21)16(20)22)10-4-2-3-5-12(10)18/h2-8,15,21H,1H3
InChIKey
XJBIVRQAGCFPOL-UHFFFAOYSA-N
Compound name
7-bromo-5-(2-chlorophenyl)-3-hydroxy-1-methyl-3H-1,4-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

377.97708 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.98436 171.7
[M+Na]+ 400.96630 185.4
[M-H]- 376.96980 179.5
[M+NH4]+ 396.01090 186.3
[M+K]+ 416.94024 176.5
[M+H-H2O]+ 360.97434 170.3
[M+HCOO]- 422.97528 183.6
[M+CH3COO]- 436.99093 184.4
[M+Na-2H]- 398.95175 176.5
[M]+ 377.97653 189.1
[M]- 377.97763 189.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.