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

146
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 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
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