CID 137940088

4-(difluoromethyl)-5-methylthiophene-2-carboxylic acid

Structural Information

Molecular Formula
C7H6F2O2S
SMILES
CC1=C(C=C(S1)C(=O)O)C(F)F
InChI
InChI=1S/C7H6F2O2S/c1-3-4(6(8)9)2-5(12-3)7(10)11/h2,6H,1H3,(H,10,11)
InChIKey
VSVMUOBCZKPFOX-UHFFFAOYSA-N
Compound name
4-(difluoromethyl)-5-methylthiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

192.00566 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.01294 134.0
[M+Na]+ 214.99488 143.4
[M-H]- 190.99838 134.6
[M+NH4]+ 210.03948 155.4
[M+K]+ 230.96882 140.9
[M+H-H2O]+ 175.00292 127.8
[M+HCOO]- 237.00386 149.5
[M+CH3COO]- 251.01951 179.2
[M+Na-2H]- 212.98033 132.5
[M]+ 192.00511 133.8
[M]- 192.00621 133.8
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.