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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	287.058176	161.7
[M+Na]+	309.040118	171.6
[M-H]-	285.043624	165.6
[M+NH4]+	304.084723	175.0
[M+K]+	325.014058	169.3
[M+H-H2O]+	269.048160	154.1
[M+HCOO]-	331.049101	174.5
[M+CH3COO]-	345.064751	172.4
[M+Na-2H]-	307.025566	166.9
[M]+	286.05035142	158.8
[M]-	286.05144858	158.8

Literature stripe

literature stripe

Patent stripe

patents stripe