CID 74713

1918-79-2

Structural Information

Molecular Formula
C6H6O2S
SMILES
CC1=CC=C(S1)C(=O)O
InChI
InChI=1S/C6H6O2S/c1-4-2-3-5(9-4)6(7)8/h2-3H,1H3,(H,7,8)
InChIKey
VCNGNQLPFHVODE-UHFFFAOYSA-N
Compound name
5-methylthiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

2565
Patents

142.00885 Da
Monoisotopic Mass

1.9
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

literature stripe

Patent stripe

patents stripe