CID 13694415

62574-23-6

Structural Information

Molecular Formula

C₅H₁₀O₂S

SMILES

CC(CSC)C(=O)O

InChI

InChI=1S/C5H10O2S/c1-4(3-8-2)5(6)7/h4H,3H2,1-2H3,(H,6,7)

InChIKey

LJGHYEQLQGHZJS-UHFFFAOYSA-N

Compound name

2-methyl-3-methylsulfanylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 260
Patents: 134.04015 Da
Monoisotopic Mass: 0.9
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]+	135.047426	126.7
[M+Na]+	157.029368	133.5
[M-H]-	133.032874	125.9
[M+NH4]+	152.073973	148.3
[M+K]+	173.003308	132.7
[M+H-H2O]+	117.037410	122.2
[M+HCOO]-	179.038351	142.3
[M+CH3COO]-	193.054001	170.1
[M+Na-2H]-	155.014816	127.8
[M]+	134.03960142	128.6
[M]-	134.04069858	128.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe