CID 7130595

867311-53-3

Structural Information

Molecular Formula
C8H6F2O2S
SMILES
C1=CC(=C(C=C1SCC(=O)O)F)F
InChI
InChI=1S/C8H6F2O2S/c9-6-2-1-5(3-7(6)10)13-4-8(11)12/h1-3H,4H2,(H,11,12)
InChIKey
CCXYYCKQHVEJES-UHFFFAOYSA-N
Compound name
2-(3,4-difluorophenyl)sulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

204.00566 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.01294 135.4
[M+Na]+ 226.99488 144.5
[M-H]- 202.99838 135.7
[M+NH4]+ 222.03948 154.5
[M+K]+ 242.96882 141.0
[M+H-H2O]+ 187.00292 128.3
[M+HCOO]- 249.00386 150.9
[M+CH3COO]- 263.01951 181.2
[M+Na-2H]- 224.98033 136.7
[M]+ 204.00511 135.3
[M]- 204.00621 135.3
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

No patent data available for this compound.