CID 44192

62903-59-7

Structural Information

Molecular Formula

C₁₃H₁₁ClN₂O₂

SMILES

CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)OCC#C

InChI

InChI=1S/C13H11ClN2O2/c1-3-6-18-13-10-7-9(14)4-5-11(10)16(2)12(17)8-15-13/h1,4-5,7H,6,8H2,2H3

InChIKey

NUIHNVRJVSYJRB-UHFFFAOYSA-N

Compound name

7-chloro-1-methyl-5-prop-2-ynoxy-3H-1,4-benzodiazepin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 262.0509 Da
Monoisotopic Mass: 1.8
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]+	263.058176	149.6
[M+Na]+	285.040118	161.7
[M-H]-	261.043624	150.9
[M+NH4]+	280.084723	163.5
[M+K]+	301.014058	159.2
[M+H-H2O]+	245.048160	136.9
[M+HCOO]-	307.049101	159.7
[M+CH3COO]-	321.064751	160.0
[M+Na-2H]-	283.025566	153.7
[M]+	262.05035142	145.5
[M]-	262.05144858	145.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.