CID 3047366

Benzenesulfonic acid, (acetylamino)-, 5-chloro-7-iodo-8-quinolinyl ester

Structural Information

Molecular Formula
C17H12ClIN2O4S
SMILES
CC(=O)NC1=CC=CC=C1S(=O)(=O)OC2=C(C=C(C3=C2N=CC=C3)Cl)I
InChI
InChI=1S/C17H12ClIN2O4S/c1-10(22)21-14-6-2-3-7-15(14)26(23,24)25-17-13(19)9-12(18)11-5-4-8-20-16(11)17/h2-9H,1H3,(H,21,22)
InChIKey
JMTNKICQECJLNE-UHFFFAOYSA-N
Compound name
(5-chloro-7-iodoquinolin-8-yl) 2-acetamidobenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

501.9251 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 502.93238 193.9
[M+Na]+ 524.91432 196.5
[M-H]- 500.91782 193.3
[M+NH4]+ 519.95892 201.2
[M+K]+ 540.88826 196.7
[M+H-H2O]+ 484.92236 182.6
[M+HCOO]- 546.92330 200.9
[M+CH3COO]- 560.93895 224.1
[M+Na-2H]- 522.89977 186.9
[M]+ 501.92455 197.8
[M]- 501.92565 197.8
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.