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

1991
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 126.3
[M+Na]+ 164.99807 135.7
[M-H]- 141.00157 129.6
[M+NH4]+ 160.04267 149.7
[M+K]+ 180.97201 133.8
[M+H-H2O]+ 125.00611 121.9
[M+HCOO]- 187.00705 145.3
[M+CH3COO]- 201.02270 168.7
[M+Na-2H]- 162.98352 128.0
[M]+ 142.00830 128.2
[M]- 142.00940 128.2
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