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]+ 209.007836 137.3
[M+Na]+ 230.989778 146.5
[M-H]- 206.993284 137.8
[M+NH4]+ 226.034383 157.9
[M+K]+ 246.963718 144.5
[M+H-H2O]+ 190.997820 130.9
[M+HCOO]- 252.998761 153.0
[M+CH3COO]- 267.014411 181.2
[M+Na-2H]- 228.975226 135.9
[M]+ 208.00001142 138.5
[M]- 208.00110858 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.