CID 3021476

(furfurylthio)acetic acid

Structural Information

Molecular Formula
C7H8O3S
SMILES
C1=COC(=C1)CSCC(=O)O
InChI
InChI=1S/C7H8O3S/c8-7(9)5-11-4-6-2-1-3-10-6/h1-3H,4-5H2,(H,8,9)
InChIKey
ZZDIHIJSUARXBQ-UHFFFAOYSA-N
Compound name
2-(furan-2-ylmethylsulfanyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

70
Patents

172.01941 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.026686 134.4
[M+Na]+ 195.008628 142.4
[M-H]- 171.012134 137.7
[M+NH4]+ 190.053233 155.0
[M+K]+ 210.982568 141.7
[M+H-H2O]+ 155.016670 129.5
[M+HCOO]- 217.017611 152.6
[M+CH3COO]- 231.033261 172.5
[M+Na-2H]- 192.994076 137.2
[M]+ 172.01886142 138.1
[M]- 172.01995858 138.1
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.