CID 87025

17270-12-1

Structural Information

Molecular Formula
C15H11ClN2O2
SMILES
C1C(=O)NC2=C(C=C(C=C2)Cl)C(=N1)C3=CC=C(C=C3)O
InChI
InChI=1S/C15H11ClN2O2/c16-10-3-6-13-12(7-10)15(17-8-14(20)18-13)9-1-4-11(19)5-2-9/h1-7,19H,8H2,(H,18,20)
InChIKey
WVHIBVZUJQMFON-UHFFFAOYSA-N
Compound name
7-chloro-5-(4-hydroxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

8
Patents

286.0509 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.05818 161.6
[M+Na]+ 309.04012 175.8
[M+NH4]+ 304.08472 168.9
[M+K]+ 325.01406 169.4
[M-H]- 285.04362 164.5
[M+Na-2H]- 307.02557 169.1
[M]+ 286.05035 164.8
[M]- 286.05145 164.8
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