CID 84656315

4-(difluoromethyl)thiophene-3-carboxylic acid

Structural Information

Molecular Formula
C6H4F2O2S
SMILES
C1=C(C(=CS1)C(=O)O)C(F)F
InChI
InChI=1S/C6H4F2O2S/c7-5(8)3-1-11-2-4(3)6(9)10/h1-2,5H,(H,9,10)
InChIKey
ADTXYVTWLRXPJM-UHFFFAOYSA-N
Compound name
4-(difluoromethyl)thiophene-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

177.99 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.997276 130.4
[M+Na]+ 200.979218 139.3
[M-H]- 176.982724 130.8
[M+NH4]+ 196.023823 152.0
[M+K]+ 216.953158 137.1
[M+H-H2O]+ 160.987260 124.0
[M+HCOO]- 222.988201 146.3
[M+CH3COO]- 237.003851 175.0
[M+Na-2H]- 198.964666 129.9
[M]+ 177.98945142 129.4
[M]- 177.99054858 129.4
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.