CID 3047357

Brn 1499480

Structural Information

Molecular Formula
C16H11ClINO3S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OC2=C(C=C(C3=C2N=CC=C3)Cl)I
InChI
InChI=1S/C16H11ClINO3S/c1-10-4-6-11(7-5-10)23(20,21)22-16-14(18)9-13(17)12-3-2-8-19-15(12)16/h2-9H,1H3
InChIKey
WDVVUGFLBIKIRB-UHFFFAOYSA-N
Compound name
(5-chloro-7-iodoquinolin-8-yl) 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

458.91928 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.92656 180.5
[M+Na]+ 481.90850 184.9
[M-H]- 457.91200 180.1
[M+NH4]+ 476.95310 190.2
[M+K]+ 497.88244 184.6
[M+H-H2O]+ 441.91654 169.7
[M+HCOO]- 503.91748 187.6
[M+CH3COO]- 517.93313 215.0
[M+Na-2H]- 479.89395 174.1
[M]+ 458.91873 184.7
[M]- 458.91983 184.7
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

patents stripe