CID 3047358

Brn 1497855

Structural Information

Molecular Formula
C16H11ClINO3S
SMILES
C1=CC=C(C=C1)CS(=O)(=O)OC2=C(C=C(C3=C2N=CC=C3)Cl)I
InChI
InChI=1S/C16H11ClINO3S/c17-13-9-14(18)16(15-12(13)7-4-8-19-15)22-23(20,21)10-11-5-2-1-3-6-11/h1-9H,10H2
InChIKey
BECUGOCTAFISCI-UHFFFAOYSA-N
Compound name
(5-chloro-7-iodoquinolin-8-yl) phenylmethanesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

458.91928 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.92656 181.2
[M+Na]+ 481.90850 184.8
[M-H]- 457.91200 180.4
[M+NH4]+ 476.95310 190.6
[M+K]+ 497.88244 184.4
[M+H-H2O]+ 441.91654 170.1
[M+HCOO]- 503.91748 188.3
[M+CH3COO]- 517.93313 213.9
[M+Na-2H]- 479.89395 175.4
[M]+ 458.91873 184.9
[M]- 458.91983 184.9
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.