CID 13156401

4-acetylthiophene-2-carboxylic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

57
Patents

170.00377 Da
Monoisotopic Mass

1.1
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

No literature data available for this compound.

Patent stripe

patents stripe