CID 65099314

1462248-74-3

Structural Information

Molecular Formula
C7H6F2O2S
SMILES
CC1=CC(=CS1)C(C(=O)O)(F)F
InChI
InChI=1S/C7H6F2O2S/c1-4-2-5(3-12-4)7(8,9)6(10)11/h2-3H,1H3,(H,10,11)
InChIKey
DZHIRCMWKBRUDB-UHFFFAOYSA-N
Compound name
2,2-difluoro-2-(5-methylthiophen-3-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

192.00566 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.01294 135.1
[M+Na]+ 214.99488 144.3
[M-H]- 190.99838 135.6
[M+NH4]+ 210.03948 156.4
[M+K]+ 230.96882 141.8
[M+H-H2O]+ 175.00292 129.2
[M+HCOO]- 237.00386 150.2
[M+CH3COO]- 251.01951 177.4
[M+Na-2H]- 212.98033 136.1
[M]+ 192.00511 134.6
[M]- 192.00621 134.6
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

No patent data available for this compound.