CID 735858

140134-65-2

Structural Information

Molecular Formula

C₁₀H₁₀O₂S

SMILES

CSC1=CC=C(C=C1)/C=C/C(=O)O

InChI

InChI=1S/C10H10O2S/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-4+

InChIKey

AHBHKZCSIUIANZ-QPJJXVBHSA-N

Compound name

(E)-3-(4-methylsulfanylphenyl)prop-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 22
Patents: 194.04015 Da
Monoisotopic Mass: 2.3
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]+	195.04743	139.8
[M+Na]+	217.02937	147.7
[M-H]-	193.03287	142.5
[M+NH4]+	212.07397	159.3
[M+K]+	233.00331	143.9
[M+H-H2O]+	177.03741	134.4
[M+HCOO]-	239.03835	157.1
[M+CH3COO]-	253.05400	179.1
[M+Na-2H]-	215.01482	141.9
[M]+	194.03960	141.6
[M]-	194.04070	141.6

Literature stripe

literature stripe

Patent stripe

patents stripe