CID 818927

3-acetylthiophene-2-carboxylic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

32
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 135.1
[M+Na]+ 192.99299 144.5
[M+NH4]+ 188.03759 142.7
[M+K]+ 208.96693 140.6
[M-H]- 168.99649 134.9
[M+Na-2H]- 190.97844 138.2
[M]+ 170.00322 136.5
[M]- 170.00432 136.5
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