CID 2761080

Ac1mc44t

Structural Information

Molecular Formula
C10H9ClO4S
SMILES
CS(=O)(=O)C1=C(C=CC(=C1)Cl)C=CC(=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)
InChIKey
MIPMROMSCSKIEH-UHFFFAOYSA-N
Compound name
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 149.7
[M+Na]+ 282.98022 159.6
[M-H]- 258.98372 153.0
[M+NH4]+ 278.02482 167.5
[M+K]+ 298.95416 154.3
[M+H-H2O]+ 242.98826 145.8
[M+HCOO]- 304.98920 161.8
[M+CH3COO]- 319.00485 187.0
[M+Na-2H]- 280.96567 152.0
[M]+ 259.99045 154.7
[M]- 259.99155 154.7
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.