CID 3046344

61983-99-1

Structural Information

Molecular Formula
C16H13ClN2O2
SMILES
COC1(C2=C(C=CC(=C2)Cl)NC(=O)C=N1)C3=CC=CC=C3
InChI
InChI=1S/C16H13ClN2O2/c1-21-16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15(20)10-18-16/h2-10H,1H3,(H,19,20)
InChIKey
MVINBWPQNGFIJM-UHFFFAOYSA-N
Compound name
7-chloro-5-methoxy-5-phenyl-1H-1,4-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

300.06656 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.07384 165.8
[M+Na]+ 323.05578 175.8
[M-H]- 299.05928 170.8
[M+NH4]+ 318.10038 180.7
[M+K]+ 339.02972 173.5
[M+H-H2O]+ 283.06382 157.3
[M+HCOO]- 345.06476 179.7
[M+CH3COO]- 359.08041 176.8
[M+Na-2H]- 321.04123 172.5
[M]+ 300.06601 164.7
[M]- 300.06711 164.7
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.