CID 3047365

Benzenesulfonic acid, chloro-, 5-chloro-7-iodo-8-quinolinyl ester

Structural Information

Molecular Formula
C15H8Cl2INO3S
SMILES
C1=CC=C(C(=C1)S(=O)(=O)OC2=C(C=C(C3=C2N=CC=C3)Cl)I)Cl
InChI
InChI=1S/C15H8Cl2INO3S/c16-10-5-1-2-6-13(10)23(20,21)22-15-12(18)8-11(17)9-4-3-7-19-14(9)15/h1-8H
InChIKey
JLSLSKUVODKHIG-UHFFFAOYSA-N
Compound name
(5-chloro-7-iodoquinolin-8-yl) 2-chlorobenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

478.8647 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.87198 178.7
[M+Na]+ 501.85392 183.8
[M-H]- 477.85742 178.1
[M+NH4]+ 496.89852 188.2
[M+K]+ 517.82786 183.1
[M+H-H2O]+ 461.86196 168.9
[M+HCOO]- 523.86290 181.7
[M+CH3COO]- 537.87855 186.0
[M+Na-2H]- 499.83937 172.7
[M]+ 478.86415 183.8
[M]- 478.86525 183.8
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.