CID 124671031

111252-34-7

Structural Information

Molecular Formula
C8H8O5S
SMILES
CS(=O)(=O)C1=CC=C(O1)/C=C/C(=O)O
InChI
InChI=1S/C8H8O5S/c1-14(11,12)8-5-3-6(13-8)2-4-7(9)10/h2-5H,1H3,(H,9,10)/b4-2+
InChIKey
VZKCPSHBCHKHFF-DUXPYHPUSA-N
Compound name
(E)-3-(5-methylsulfonylfuran-2-yl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

216.00925 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.01653 142.7
[M+Na]+ 238.99847 152.0
[M-H]- 215.00197 146.5
[M+NH4]+ 234.04307 161.6
[M+K]+ 254.97241 150.6
[M+H-H2O]+ 199.00651 138.5
[M+HCOO]- 261.00745 160.1
[M+CH3COO]- 275.02310 178.2
[M+Na-2H]- 236.98392 145.8
[M]+ 216.00870 147.4
[M]- 216.00980 147.4
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.