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

81
Patents

158.00377 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.01105 130.1
[M+Na]+ 180.99299 138.8
[M-H]- 156.99649 131.9
[M+NH4]+ 176.03759 152.0
[M+K]+ 196.96693 136.5
[M+H-H2O]+ 141.00103 125.7
[M+HCOO]- 203.00197 147.8
[M+CH3COO]- 217.01762 168.1
[M+Na-2H]- 178.97844 131.4
[M]+ 158.00322 131.5
[M]- 158.00432 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