CID 2080982

5-[(methylthio)methyl]-2-furoic acid

Structural Information

Molecular Formula
C7H8O3S
SMILES
CSCC1=CC=C(O1)C(=O)O
InChI
InChI=1S/C7H8O3S/c1-11-4-5-2-3-6(10-5)7(8)9/h2-3H,4H2,1H3,(H,8,9)
InChIKey
XGXXQCKZGHPNSE-UHFFFAOYSA-N
Compound name
5-(methylsulfanylmethyl)furan-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

172.01941 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.026686 133.7
[M+Na]+ 195.008628 142.6
[M-H]- 171.012134 137.4
[M+NH4]+ 190.053233 154.6
[M+K]+ 210.982568 141.8
[M+H-H2O]+ 155.016670 129.1
[M+HCOO]- 217.017611 151.9
[M+CH3COO]- 231.033261 173.7
[M+Na-2H]- 192.994076 135.9
[M]+ 172.01886142 137.9
[M]- 172.01995858 137.9
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

patents stripe