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]+ 157.01294 126.1
[M+Na]+ 178.99488 134.0
[M-H]- 154.99838 122.8
[M+NH4]+ 174.03948 146.8
[M+K]+ 194.96882 132.5
[M+H-H2O]+ 139.00292 120.3
[M+HCOO]- 201.00386 139.6
[M+CH3COO]- 215.01951 172.0
[M+Na-2H]- 176.98033 128.6
[M]+ 156.00511 125.4
[M]- 156.00621 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.