CID 366572

110046-39-4

Structural Information

Molecular Formula
C14H11ClO4S
SMILES
C1=CC(=CC=C1CS(=O)(=O)C2=CC=C(C=C2)Cl)C(=O)O
InChI
InChI=1S/C14H11ClO4S/c15-12-5-7-13(8-6-12)20(18,19)9-10-1-3-11(4-2-10)14(16)17/h1-8H,9H2,(H,16,17)
InChIKey
LNVKAVDVFIOEEV-UHFFFAOYSA-N
Compound name
4-[(4-chlorophenyl)sulfonylmethyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.00665 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.01393 163.7
[M+Na]+ 332.99587 173.0
[M-H]- 308.99937 169.9
[M+NH4]+ 328.04047 179.0
[M+K]+ 348.96981 167.2
[M+H-H2O]+ 293.00391 158.1
[M+HCOO]- 355.00485 175.8
[M+CH3COO]- 369.02050 196.4
[M+Na-2H]- 330.98132 166.7
[M]+ 310.00610 168.6
[M]- 310.00720 168.6
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.