CID 14147024

2,2-dimethyl-3-(methylsulfanyl)propanoic acid

Structural Information

Molecular Formula

C₆H₁₂O₂S

SMILES

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

InChI

InChI=1S/C6H12O2S/c1-6(2,4-9-3)5(7)8/h4H2,1-3H3,(H,7,8)

InChIKey

FQIWBMWNNPWQTI-UHFFFAOYSA-N

Compound name

2,2-dimethyl-3-methylsulfanylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 147
Patents: 148.0558 Da
Monoisotopic Mass: 1.3
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	131.1
[M+Na]+	171.04502	138.2
[M-H]-	147.04852	130.4
[M+NH4]+	166.08962	152.4
[M+K]+	187.01896	137.1
[M+H-H2O]+	131.05306	127.1
[M+HCOO]-	193.05400	146.1
[M+CH3COO]-	207.06965	172.5
[M+Na-2H]-	169.03047	133.7
[M]+	148.05525	133.6
[M]-	148.05635	133.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe