CID 3042400

59687-36-4

Structural Information

Molecular Formula
C13H9ClO6S
SMILES
C1=CC(=CC=C1C(=O)OC2=CC(=C(C=C2)O)S(=O)(=O)O)Cl
InChI
InChI=1S/C13H9ClO6S/c14-9-3-1-8(2-4-9)13(16)20-10-5-6-11(15)12(7-10)21(17,18)19/h1-7,15H,(H,17,18,19)
InChIKey
LYBDLZJHCNBCFN-UHFFFAOYSA-N
Compound name
5-(4-chlorobenzoyl)oxy-2-hydroxybenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.98083 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.98811 164.4
[M+Na]+ 350.97005 174.0
[M-H]- 326.97355 169.8
[M+NH4]+ 346.01465 178.4
[M+K]+ 366.94399 169.1
[M+H-H2O]+ 310.97809 159.2
[M+HCOO]- 372.97903 175.8
[M+CH3COO]- 386.99468 196.1
[M+Na-2H]- 348.95550 167.5
[M]+ 327.98028 170.4
[M]- 327.98138 170.4
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.