CID 14089912

120808-78-8

Structural Information

Molecular Formula

C₆H₁₀O₂S

SMILES

CCCS/C=C\C(=O)O

InChI

InChI=1S/C6H10O2S/c1-2-4-9-5-3-6(7)8/h3,5H,2,4H2,1H3,(H,7,8)/b5-3-

InChIKey

AAIZDZYMJILNEC-HYXAFXHYSA-N

Compound name

(Z)-3-propylsulfanylprop-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 146.04015 Da
Monoisotopic Mass: 1.4
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]+	147.04743	129.9
[M+Na]+	169.02937	137.0
[M-H]-	145.03287	129.0
[M+NH4]+	164.07397	151.1
[M+K]+	185.00331	134.9
[M+H-H2O]+	129.03741	125.3
[M+HCOO]-	191.03835	146.5
[M+CH3COO]-	205.05400	170.6
[M+Na-2H]-	167.01482	131.7
[M]+	146.03960	132.0
[M]-	146.04070	132.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.