CID 3742727

5-acetylthiophene-2-carboxylic acid

Structural Information

Molecular Formula
C7H6O3S
SMILES
CC(=O)C1=CC=C(S1)C(=O)O
InChI
InChI=1S/C7H6O3S/c1-4(8)5-2-3-6(11-5)7(9)10/h2-3H,1H3,(H,9,10)
InChIKey
LIKIMWYKJUFVJP-UHFFFAOYSA-N
Compound name
5-acetylthiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

683
Patents

170.00377 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.011046 133.5
[M+Na]+ 192.992988 142.3
[M-H]- 168.996494 136.7
[M+NH4]+ 188.037593 155.6
[M+K]+ 208.966928 140.5
[M+H-H2O]+ 153.001030 128.9
[M+HCOO]- 215.001971 151.6
[M+CH3COO]- 229.017621 173.7
[M+Na-2H]- 190.978436 133.7
[M]+ 170.00322142 135.9
[M]- 170.00431858 135.9
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