CID 11579156

4-mercapto-4-methylpentanoic acid

Structural Information

Molecular Formula

C₆H₁₂O₂S

SMILES

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

InChI

InChI=1S/C6H12O2S/c1-6(2,9)4-3-5(7)8/h9H,3-4H2,1-2H3,(H,7,8)

InChIKey

SYIFSIGCMOMQRB-UHFFFAOYSA-N

Compound name

4-methyl-4-sulfanylpentanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 374
Patents: 148.0558 Da
Monoisotopic Mass: 1.0
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]+	149.06308	133.3
[M+Na]+	171.04502	142.1
[M+NH4]+	166.08962	140.8
[M+K]+	187.01896	136.3
[M-H]-	147.04852	131.5
[M+Na-2H]-	169.03047	135.2
[M]+	148.05525	134.3
[M]-	148.05635	134.3

Literature stripe

literature stripe

Patent stripe

patents stripe