CID 157106

Schembl7454944

Structural Information

Molecular Formula

C₁₈H₁₁ClN₂OS

SMILES

C1=CC=C(C=C1)C2=CSC(=N2)C(=C(C3=CC=CC=C3Cl)O)C#N

InChI

InChI=1S/C18H11ClN2OS/c19-15-9-5-4-8-13(15)17(22)14(10-20)18-21-16(11-23-18)12-6-2-1-3-7-12/h1-9,11,22H

InChIKey

OPSVQVIVTQDYBU-UHFFFAOYSA-N

Compound name

3-(2-chlorophenyl)-3-hydroxy-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 338.02808 Da
Monoisotopic Mass: 4.5
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]+	339.035356	187.6
[M+Na]+	361.017298	199.0
[M-H]-	337.020804	193.6
[M+NH4]+	356.061903	200.5
[M+K]+	376.991238	189.4
[M+H-H2O]+	321.025340	173.7
[M+HCOO]-	383.026281	195.9
[M+CH3COO]-	397.041931	196.3
[M+Na-2H]-	359.002746	185.2
[M]+	338.02753142	184.2
[M]-	338.02862858	184.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe