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]+ 185.02669 138.3
[M+Na]+ 207.00863 146.3
[M-H]- 183.01213 141.6
[M+NH4]+ 202.05323 158.5
[M+K]+ 222.98257 144.7
[M+H-H2O]+ 167.01667 133.4
[M+HCOO]- 229.01761 156.5
[M+CH3COO]- 243.03326 174.0
[M+Na-2H]- 204.99408 140.6
[M]+ 184.01886 141.7
[M]- 184.01996 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.