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]+ 260.998276 149.7
[M+Na]+ 282.980218 159.6
[M-H]- 258.983724 153.0
[M+NH4]+ 278.024823 167.5
[M+K]+ 298.954158 154.3
[M+H-H2O]+ 242.988260 145.8
[M+HCOO]- 304.989201 161.8
[M+CH3COO]- 319.004851 187.0
[M+Na-2H]- 280.965666 152.0
[M]+ 259.99045142 154.7
[M]- 259.99154858 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.