CID 3046350

61984-08-5

Structural Information

Molecular Formula
C15H12ClN3O2
SMILES
C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)NO
InChI
InChI=1S/C15H12ClN3O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-14(19-21)15(20)17-12/h1-8,14,19,21H,(H,17,20)
InChIKey
JYLMFSYGFXDQGM-UHFFFAOYSA-N
Compound name
7-chloro-3-(hydroxyamino)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

301.0618 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.06908 166.8
[M+Na]+ 324.05102 175.8
[M-H]- 300.05452 170.6
[M+NH4]+ 319.09562 179.1
[M+K]+ 340.02496 173.8
[M+H-H2O]+ 284.05906 158.5
[M+HCOO]- 346.06000 180.5
[M+CH3COO]- 360.07565 176.9
[M+Na-2H]- 322.03647 172.4
[M]+ 301.06125 163.3
[M]- 301.06235 163.3
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

patents stripe