CID 10378404

698387-81-4

Structural Information

Molecular Formula

C₁₂H₁₂ClNO₂S

SMILES

C1=CC(=CC=C1SC/C=C/C=C/C(=O)NO)Cl

InChI

InChI=1S/C12H12ClNO2S/c13-10-5-7-11(8-6-10)17-9-3-1-2-4-12(15)14-16/h1-8,16H,9H2,(H,14,15)/b3-1+,4-2+

InChIKey

PERSSGOZVHZNBC-ZPUQHVIOSA-N

Compound name

(2E,4E)-6-(4-chlorophenyl)sulfanyl-N-hydroxyhexa-2,4-dienamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 69
Patents: 269.02774 Da
Monoisotopic Mass: 2.8
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]+	270.03502	158.0
[M+Na]+	292.01696	165.2
[M-H]-	268.02046	160.1
[M+NH4]+	287.06156	174.9
[M+K]+	307.99090	158.2
[M+H-H2O]+	252.02500	152.8
[M+HCOO]-	314.02594	171.3
[M+CH3COO]-	328.04159	191.6
[M+Na-2H]-	290.00241	159.2
[M]+	269.02719	160.7
[M]-	269.02829	160.7

Literature stripe

literature stripe

Patent stripe

patents stripe