CID 54593358

3-(difluoromethoxy)-5-methylthiophene-2-carboxylic acid

Structural Information

Molecular Formula
C7H6F2O3S
SMILES
CC1=CC(=C(S1)C(=O)O)OC(F)F
InChI
InChI=1S/C7H6F2O3S/c1-3-2-4(12-7(8)9)5(13-3)6(10)11/h2,7H,1H3,(H,10,11)
InChIKey
WKQQJRYYMBSRSM-UHFFFAOYSA-N
Compound name
3-(difluoromethoxy)-5-methylthiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

208.00056 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.00784 137.3
[M+Na]+ 230.98978 146.5
[M-H]- 206.99328 137.8
[M+NH4]+ 226.03438 157.9
[M+K]+ 246.96372 144.5
[M+H-H2O]+ 190.99782 130.9
[M+HCOO]- 252.99876 153.0
[M+CH3COO]- 267.01441 181.2
[M+Na-2H]- 228.97523 135.9
[M]+ 208.00001 138.5
[M]- 208.00111 138.5
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.