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

60
Patents

170.00377 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.01105 133.5
[M+Na]+ 192.99299 142.3
[M-H]- 168.99649 136.7
[M+NH4]+ 188.03759 155.6
[M+K]+ 208.96693 140.5
[M+H-H2O]+ 153.00103 128.9
[M+HCOO]- 215.00197 151.6
[M+CH3COO]- 229.01762 173.7
[M+Na-2H]- 190.97844 133.7
[M]+ 170.00322 135.9
[M]- 170.00432 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