CID 165639281

2138104-42-2

Structural Information

Molecular Formula
C6H3ClF2O2S
SMILES
C1=C(C(=CS1)Cl)C(C(=O)O)(F)F
InChI
InChI=1S/C6H3ClF2O2S/c7-4-2-12-1-3(4)6(8,9)5(10)11/h1-2H,(H,10,11)
InChIKey
BXMLKGQXUDCJCY-UHFFFAOYSA-N
Compound name
2-(4-chlorothiophen-3-yl)-2,2-difluoroacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

211.95103 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.958306 135.8
[M+Na]+ 234.940248 146.1
[M-H]- 210.943754 136.5
[M+NH4]+ 229.984853 157.1
[M+K]+ 250.914188 141.9
[M+H-H2O]+ 194.948290 130.9
[M+HCOO]- 256.949231 146.8
[M+CH3COO]- 270.964881 178.3
[M+Na-2H]- 232.925696 137.0
[M]+ 211.95048142 136.8
[M]- 211.95157858 136.8
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.