CID 22649561

5-(hydroxymethyl)thiophene-2-carboxylic acid

Structural Information

Molecular Formula
C6H6O3S
SMILES
C1=C(SC(=C1)C(=O)O)CO
InChI
InChI=1S/C6H6O3S/c7-3-4-1-2-5(10-4)6(8)9/h1-2,7H,3H2,(H,8,9)
InChIKey
GXXSPHXNQIGROW-UHFFFAOYSA-N
Compound name
5-(hydroxymethyl)thiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

80
Patents

158.00377 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.011046 130.1
[M+Na]+ 180.992988 138.8
[M-H]- 156.996494 131.9
[M+NH4]+ 176.037593 152.0
[M+K]+ 196.966928 136.5
[M+H-H2O]+ 141.001030 125.7
[M+HCOO]- 203.001971 147.8
[M+CH3COO]- 217.017621 168.1
[M+Na-2H]- 178.978436 131.4
[M]+ 158.00322142 131.5
[M]- 158.00431858 131.5
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