CID 114085

8-quinolinolium 4',7'-dibromo-3'-hydroxy-2'-naphthoate

Structural Information

Molecular Formula
C20H13Br2NO3
SMILES
C1=CC2=C(C(=C1)OC3=CC4=CC(=CC(=C4C(=C3O)Br)CO)Br)N=CC=C2
InChI
InChI=1S/C20H13Br2NO3/c21-14-7-12-9-16(20(25)18(22)17(12)13(8-14)10-24)26-15-5-1-3-11-4-2-6-23-19(11)15/h1-9,24-25H,10H2
InChIKey
OKTUZPNHTNSWOS-UHFFFAOYSA-N
Compound name
1,6-dibromo-8-(hydroxymethyl)-3-quinolin-8-yloxynaphthalen-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

472.9262 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.93348 181.4
[M+Na]+ 495.91542 191.7
[M-H]- 471.91892 189.0
[M+NH4]+ 490.96002 194.2
[M+K]+ 511.88936 176.8
[M+H-H2O]+ 455.92346 187.9
[M+HCOO]- 517.92440 193.2
[M+CH3COO]- 531.94005 192.5
[M+Na-2H]- 493.90087 187.5
[M]+ 472.92565 217.2
[M]- 472.92675 217.2
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