CID 10374689

2-(mercaptomethyl)furan-3-carboxylic acid

Structural Information

Molecular Formula
C6H6O3S
SMILES
C1=COC(=C1C(=O)O)CS
InChI
InChI=1S/C6H6O3S/c7-6(8)4-1-2-9-5(4)3-10/h1-2,10H,3H2,(H,7,8)
InChIKey
BZERIUHOBYFAKX-UHFFFAOYSA-N
Compound name
2-(sulfanylmethyl)furan-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

158.00377 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.011046 129.0
[M+Na]+ 180.992988 138.4
[M-H]- 156.996494 133.0
[M+NH4]+ 176.037593 150.5
[M+K]+ 196.966928 137.9
[M+H-H2O]+ 141.001030 124.7
[M+HCOO]- 203.001971 147.6
[M+CH3COO]- 217.017621 170.7
[M+Na-2H]- 178.978436 131.8
[M]+ 158.00322142 132.9
[M]- 158.00431858 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.