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

14
Patents

172.01941 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.02669 133.7
[M+Na]+ 195.00863 142.6
[M-H]- 171.01213 137.4
[M+NH4]+ 190.05323 154.6
[M+K]+ 210.98257 141.8
[M+H-H2O]+ 155.01667 129.1
[M+HCOO]- 217.01761 151.9
[M+CH3COO]- 231.03326 173.7
[M+Na-2H]- 192.99408 135.9
[M]+ 172.01886 137.9
[M]- 172.01996 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