CID 5706573

849035-82-1

Structural Information

Molecular Formula
C10H9ClO4S
SMILES
CS(=O)(=O)C1=C(C=CC(=C1)Cl)/C=C/C(=O)O
InChI
InChI=1S/C10H9ClO4S/c1-16(14,15)9-6-8(11)4-2-7(9)3-5-10(12)13/h2-6H,1H3,(H,12,13)/b5-3+
InChIKey
MIPMROMSCSKIEH-HWKANZROSA-N
Compound name
(E)-3-(4-chloro-2-methylsulfonylphenyl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

259.991 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.99828 154.5
[M+Na]+ 282.98022 166.0
[M+NH4]+ 278.02482 160.9
[M+K]+ 298.95416 159.3
[M-H]- 258.98372 153.6
[M+Na-2H]- 280.96567 158.3
[M]+ 259.99045 156.4
[M]- 259.99155 156.4
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

patents stripe