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 130.6
[M+Na]+ 180.99299 141.0
[M+NH4]+ 176.03759 138.7
[M+K]+ 196.96693 136.8
[M-H]- 156.99649 132.2
[M+Na-2H]- 178.97844 134.0
[M]+ 158.00322 132.8
[M]- 158.00432 132.8
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.