CID 12993673

4-methylthiophene-3-carboxylic acid

Structural Information

Molecular Formula
C6H6O2S
SMILES
CC1=CSC=C1C(=O)O
InChI
InChI=1S/C6H6O2S/c1-4-2-9-3-5(4)6(7)8/h2-3H,1H3,(H,7,8)
InChIKey
LRFIHWGUGBXFEC-UHFFFAOYSA-N
Compound name
4-methylthiophene-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1625
Patents

142.00885 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 143.01613 127.7
[M+Na]+ 164.99807 138.1
[M+NH4]+ 160.04267 136.5
[M+K]+ 180.97201 133.1
[M-H]- 141.00157 128.5
[M+Na-2H]- 162.98352 131.9
[M]+ 142.00830 129.7
[M]- 142.00940 129.7
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

patents stripe