CID 305836

2-propenoic acid, 3-[(phenylmethyl)thio]-, (2z)-

Structural Information

Molecular Formula

C₁₀H₁₀O₂S

SMILES

C1=CC=C(C=C1)CSC=CC(=O)O

InChI

InChI=1S/C10H10O2S/c11-10(12)6-7-13-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,11,12)

InChIKey

PILARZPCBNUNMH-UHFFFAOYSA-N

Compound name

3-benzylsulfanylprop-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 194.04015 Da
Monoisotopic Mass: 2.0
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	140.6
[M+Na]+	217.02937	147.7
[M-H]-	193.03287	142.9
[M+NH4]+	212.07397	159.8
[M+K]+	233.00331	143.8
[M+H-H2O]+	177.03741	135.0
[M+HCOO]-	239.03835	157.9
[M+CH3COO]-	253.05400	178.0
[M+Na-2H]-	215.01482	143.4
[M]+	194.03960	141.9
[M]-	194.04070	141.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe