CID 18938081

5-(difluoromethyl)thiophene-2-carboxylic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

63
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

literature stripe

Patent stripe

patents stripe