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

325
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

literature stripe

Patent stripe

patents stripe