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

1719
Patents

142.00885 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 143.016126 126.3
[M+Na]+ 164.998068 135.7
[M-H]- 141.001574 129.6
[M+NH4]+ 160.042673 149.7
[M+K]+ 180.972008 133.8
[M+H-H2O]+ 125.006110 121.9
[M+HCOO]- 187.007051 145.3
[M+CH3COO]- 201.022701 168.7
[M+Na-2H]- 162.983516 128.0
[M]+ 142.00830142 128.2
[M]- 142.00939858 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