CID 9812786

3-methyl-3-sulfanylbutanoic acid

Structural Information

Molecular Formula

C₅H₁₀O₂S

SMILES

CC(C)(CC(=O)O)S

InChI

InChI=1S/C5H10O2S/c1-5(2,8)3-4(6)7/h8H,3H2,1-2H3,(H,6,7)

InChIKey

ZBQGMMDOBGOEHH-UHFFFAOYSA-N

Compound name

3-methyl-3-sulfanylbutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 602
Patents: 134.04015 Da
Monoisotopic Mass: 0.6
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	126.6
[M+Na]+	157.029368	134.1
[M-H]-	133.032874	126.1
[M+NH4]+	152.073973	148.4
[M+K]+	173.003308	133.3
[M+H-H2O]+	117.037410	122.8
[M+HCOO]-	179.038351	141.8
[M+CH3COO]-	193.054001	169.5
[M+Na-2H]-	155.014816	129.6
[M]+	134.03960142	128.7
[M]-	134.04069858	128.7

Literature stripe

literature stripe

Patent stripe

patents stripe