CID 121582529

5-(methylsulfanyl)furan-3-carboxylic acid

Structural Information

Molecular Formula
C6H6O3S
SMILES
CSC1=CC(=CO1)C(=O)O
InChI
InChI=1S/C6H6O3S/c1-10-5-2-4(3-9-5)6(7)8/h2-3H,1H3,(H,7,8)
InChIKey
CHTXNWPABCMYSJ-UHFFFAOYSA-N
Compound name
5-methylsulfanylfuran-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

158.00377 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.01105 129.0
[M+Na]+ 180.99299 138.4
[M-H]- 156.99649 133.0
[M+NH4]+ 176.03759 150.5
[M+K]+ 196.96693 137.9
[M+H-H2O]+ 141.00103 124.7
[M+HCOO]- 203.00197 147.6
[M+CH3COO]- 217.01762 170.7
[M+Na-2H]- 178.97844 131.8
[M]+ 158.00322 132.9
[M]- 158.00432 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.