CID 3047367

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

Structural Information

Molecular Formula
C17H13ClINO3S
SMILES
CC1=C(C(=CC=C1)S(=O)(=O)OC2=C(C=C(C3=C2N=CC=C3)Cl)I)C
InChI
InChI=1S/C17H13ClINO3S/c1-10-5-3-7-15(11(10)2)24(21,22)23-17-14(19)9-13(18)12-6-4-8-20-16(12)17/h3-9H,1-2H3
InChIKey
IAQBERYKRRGECO-UHFFFAOYSA-N
Compound name
(5-chloro-7-iodoquinolin-8-yl) 2,3-dimethylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

472.93494 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.94222 194.2
[M+Na]+ 495.92416 203.1
[M+NH4]+ 490.96876 198.1
[M+K]+ 511.89810 196.0
[M-H]- 471.92766 192.0
[M+Na-2H]- 493.90961 189.3
[M]+ 472.93439 194.8
[M]- 472.93549 194.8
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.