CID 165441134

3-ethenyl-4-methylthiophene-2-carboxylic acid

Structural Information

Molecular Formula
C8H8O2S
SMILES
CC1=CSC(=C1C=C)C(=O)O
InChI
InChI=1S/C8H8O2S/c1-3-6-5(2)4-11-7(6)8(9)10/h3-4H,1H2,2H3,(H,9,10)
InChIKey
KMTIDWOLWWVKTN-UHFFFAOYSA-N
Compound name
3-ethenyl-4-methylthiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

168.0245 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.031776 133.4
[M+Na]+ 191.013718 143.1
[M-H]- 167.017224 136.8
[M+NH4]+ 186.058323 156.0
[M+K]+ 206.987658 140.1
[M+H-H2O]+ 151.021760 129.1
[M+HCOO]- 213.022701 152.0
[M+CH3COO]- 227.038351 175.0
[M+Na-2H]- 188.999166 133.5
[M]+ 168.02395142 135.7
[M]- 168.02504858 135.7
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.