CID 37596

Brn 0542984

Structural Information

Molecular Formula
C15H12ClN3O
SMILES
C1C(=NC2=C(C=C(C=C2)Cl)N(C1=O)C3=CC=CC=C3)N
InChI
InChI=1S/C15H12ClN3O/c16-10-6-7-12-13(8-10)19(11-4-2-1-3-5-11)15(20)9-14(17)18-12/h1-8H,9H2,(H2,17,18)
InChIKey
DNEJXIPLCRHMSL-UHFFFAOYSA-N
Compound name
4-amino-8-chloro-1-phenyl-3H-1,5-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

285.0669 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.07418 163.6
[M+Na]+ 308.05612 173.7
[M-H]- 284.05962 169.5
[M+NH4]+ 303.10072 177.7
[M+K]+ 324.03006 172.0
[M+H-H2O]+ 268.06416 155.0
[M+HCOO]- 330.06510 179.4
[M+CH3COO]- 344.08075 174.9
[M+Na-2H]- 306.04157 169.0
[M]+ 285.06635 161.3
[M]- 285.06745 161.3
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.