CID 100023805

2913241-77-5

Structural Information

Molecular Formula
C4H6F2O2S
SMILES
CSCC(C(=O)O)(F)F
InChI
InChI=1S/C4H6F2O2S/c1-9-2-4(5,6)3(7)8/h2H2,1H3,(H,7,8)
InChIKey
JXNSOWQHJSGERG-UHFFFAOYSA-N
Compound name
2,2-difluoro-3-methylsulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

156.00566 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.012936 126.1
[M+Na]+ 178.994878 134.0
[M-H]- 154.998384 122.8
[M+NH4]+ 174.039483 146.8
[M+K]+ 194.968818 132.5
[M+H-H2O]+ 139.002920 120.3
[M+HCOO]- 201.003861 139.6
[M+CH3COO]- 215.019511 172.0
[M+Na-2H]- 176.980326 128.6
[M]+ 156.00511142 125.4
[M]- 156.00620858 125.4
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

No patent data available for this compound.