CID 165639281

2-(4-chlorothiophen-3-yl)-2,2-difluoroaceticacid

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]+ 212.95831 135.8
[M+Na]+ 234.94025 146.1
[M-H]- 210.94375 136.5
[M+NH4]+ 229.98485 157.1
[M+K]+ 250.91419 141.9
[M+H-H2O]+ 194.94829 130.9
[M+HCOO]- 256.94923 146.8
[M+CH3COO]- 270.96488 178.3
[M+Na-2H]- 232.92570 137.0
[M]+ 211.95048 136.8
[M]- 211.95158 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.