CID 71755708

3-[(furan-2-ylmethyl)sulfanyl]prop-2-enoic acid

Structural Information

Molecular Formula
C8H8O3S
SMILES
C1=COC(=C1)CS/C=C/C(=O)O
InChI
InChI=1S/C8H8O3S/c9-8(10)3-5-12-6-7-2-1-4-11-7/h1-5H,6H2,(H,9,10)/b5-3+
InChIKey
GTNXNVOMXUGSQS-HWKANZROSA-N
Compound name
(E)-3-(furan-2-ylmethylsulfanyl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

184.01941 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.026686 138.3
[M+Na]+ 207.008628 146.3
[M-H]- 183.012134 141.6
[M+NH4]+ 202.053233 158.5
[M+K]+ 222.982568 144.7
[M+H-H2O]+ 167.016670 133.4
[M+HCOO]- 229.017611 156.5
[M+CH3COO]- 243.033261 174.0
[M+Na-2H]- 204.994076 140.6
[M]+ 184.01886142 141.7
[M]- 184.01995858 141.7
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.