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]+ 193.012936 134.0
[M+Na]+ 214.994878 143.4
[M-H]- 190.998384 134.6
[M+NH4]+ 210.039483 155.4
[M+K]+ 230.968818 140.9
[M+H-H2O]+ 175.002920 127.8
[M+HCOO]- 237.003861 149.5
[M+CH3COO]- 251.019511 179.2
[M+Na-2H]- 212.980326 132.5
[M]+ 192.00511142 133.8
[M]- 192.00620858 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.