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]+ 169.03178 133.4
[M+Na]+ 191.01372 143.1
[M-H]- 167.01722 136.8
[M+NH4]+ 186.05832 156.0
[M+K]+ 206.98766 140.1
[M+H-H2O]+ 151.02176 129.1
[M+HCOO]- 213.02270 152.0
[M+CH3COO]- 227.03835 175.0
[M+Na-2H]- 188.99917 133.5
[M]+ 168.02395 135.7
[M]- 168.02505 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.