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 184.5
[M+Na]+ 495.92416 189.1
[M-H]- 471.92766 184.3
[M+NH4]+ 490.96876 193.8
[M+K]+ 511.89810 188.8
[M+H-H2O]+ 455.93220 173.6
[M+HCOO]- 517.93314 191.2
[M+CH3COO]- 531.94879 219.0
[M+Na-2H]- 493.90961 177.0
[M]+ 472.93439 189.4
[M]- 472.93549 189.4
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.