CID 114084

63716-62-1

Structural Information

Molecular Formula
C20H13ClINO3
SMILES
C1=CC2=CC(=C(C(=C2C(=C1)CO)Cl)O)OC3=C4C(=C(C=C3)I)C=CC=N4
InChI
InChI=1S/C20H13ClINO3/c21-18-17-11(3-1-4-12(17)10-24)9-16(20(18)25)26-15-7-6-14(22)13-5-2-8-23-19(13)15/h1-9,24-25H,10H2
InChIKey
BQNJDGBQHMXFLP-UHFFFAOYSA-N
Compound name
1-chloro-8-(hydroxymethyl)-3-(5-iodoquinolin-8-yl)oxynaphthalen-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

476.96286 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.97014 186.2
[M+Na]+ 499.95208 190.9
[M-H]- 475.95558 184.1
[M+NH4]+ 494.99668 194.4
[M+K]+ 515.92602 189.2
[M+H-H2O]+ 459.96012 174.0
[M+HCOO]- 521.96106 195.7
[M+CH3COO]- 535.97671 192.6
[M+Na-2H]- 497.93753 181.1
[M]+ 476.96231 188.8
[M]- 476.96341 188.8
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.