CID 18938066

3-(difluoromethyl)thiophene-2-carboxylic acid

Structural Information

Molecular Formula
C6H4F2O2S
SMILES
C1=CSC(=C1C(F)F)C(=O)O
InChI
InChI=1S/C6H4F2O2S/c7-5(8)3-1-2-11-4(3)6(9)10/h1-2,5H,(H,9,10)
InChIKey
DAQBXAMVSOIJCO-UHFFFAOYSA-N
Compound name
3-(difluoromethyl)thiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

177.99 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.99728 130.4
[M+Na]+ 200.97922 139.3
[M-H]- 176.98272 130.8
[M+NH4]+ 196.02382 152.0
[M+K]+ 216.95316 137.1
[M+H-H2O]+ 160.98726 124.0
[M+HCOO]- 222.98820 146.3
[M+CH3COO]- 237.00385 175.0
[M+Na-2H]- 198.96467 129.9
[M]+ 177.98945 129.4
[M]- 177.99055 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

patents stripe