CID 349855

53439-38-6

Structural Information

Molecular Formula
C6H6O3S
SMILES
C1=CSC(=C1)C(C(=O)O)O
InChI
InChI=1S/C6H6O3S/c7-5(6(8)9)4-2-1-3-10-4/h1-3,5,7H,(H,8,9)
InChIKey
WPWZFAUHXAPBFF-UHFFFAOYSA-N
Compound name
2-hydroxy-2-thiophen-2-ylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

399
Patents

158.00377 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.01105 131.4
[M+Na]+ 180.99299 138.9
[M-H]- 156.99649 132.8
[M+NH4]+ 176.03759 152.9
[M+K]+ 196.96693 137.0
[M+H-H2O]+ 141.00103 126.8
[M+HCOO]- 203.00197 148.1
[M+CH3COO]- 217.01762 167.9
[M+Na-2H]- 178.97844 132.2
[M]+ 158.00322 131.8
[M]- 158.00432 131.8
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

No patent data available for this compound.