CID 90269

23806-24-8

Structural Information

Molecular Formula
C6H6O2S
SMILES
CC1=C(SC=C1)C(=O)O
InChI
InChI=1S/C6H6O2S/c1-4-2-3-9-5(4)6(7)8/h2-3H,1H3,(H,7,8)
InChIKey
IFLKEBSJTZGCJG-UHFFFAOYSA-N
Compound name
3-methylthiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

2126
Patents

142.00885 Da
Monoisotopic Mass

1.8
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

literature stripe

Patent stripe

patents stripe