CID 4962725

2-[(2,5-difluorophenyl)sulfanyl]acetic acid

Structural Information

Molecular Formula
C8H6F2O2S
SMILES
C1=CC(=C(C=C1F)SCC(=O)O)F
InChI
InChI=1S/C8H6F2O2S/c9-5-1-2-6(10)7(3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)
InChIKey
RRXDCAAAPFQWKI-UHFFFAOYSA-N
Compound name
2-(2,5-difluorophenyl)sulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

204.00566 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.01294 141.3
[M+Na]+ 226.99488 151.4
[M+NH4]+ 222.03948 148.1
[M+K]+ 242.96882 144.3
[M-H]- 202.99838 139.8
[M+Na-2H]- 224.98033 145.1
[M]+ 204.00511 142.5
[M]- 204.00621 142.5
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.