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

148
Patents

148.0558 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe