CID 2778379

4-methoxythiophene-3-carboxylic acid

Structural Information

Molecular Formula
C6H6O3S
SMILES
COC1=CSC=C1C(=O)O
InChI
InChI=1S/C6H6O3S/c1-9-5-3-10-2-4(5)6(7)8/h2-3H,1H3,(H,7,8)
InChIKey
KEYPLCJVNVJJQK-UHFFFAOYSA-N
Compound name
4-methoxythiophene-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

214
Patents

158.00377 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.011046 129.6
[M+Na]+ 180.992988 138.8
[M-H]- 156.996494 132.8
[M+NH4]+ 176.037593 152.3
[M+K]+ 196.966928 137.4
[M+H-H2O]+ 141.001030 125.0
[M+HCOO]- 203.001971 148.9
[M+CH3COO]- 217.017621 170.7
[M+Na-2H]- 178.978436 131.4
[M]+ 158.00322142 132.9
[M]- 158.00431858 132.9
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