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]+ 193.012936 135.1
[M+Na]+ 214.994878 144.3
[M-H]- 190.998384 135.6
[M+NH4]+ 210.039483 156.4
[M+K]+ 230.968818 141.8
[M+H-H2O]+ 175.002920 129.2
[M+HCOO]- 237.003861 150.2
[M+CH3COO]- 251.019511 177.4
[M+Na-2H]- 212.980326 136.1
[M]+ 192.00511142 134.6
[M]- 192.00620858 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.