CID 1907616

355421-31-7

Structural Information

Molecular Formula
C25H28BrNO3
SMILES
CCCCCCCCOC(=O)C1=CC(=NC2=C1C=C(C=C2)Br)C3=CC=C(C=C3)OC
InChI
InChI=1S/C25H28BrNO3/c1-3-4-5-6-7-8-15-30-25(28)22-17-24(18-9-12-20(29-2)13-10-18)27-23-14-11-19(26)16-21(22)23/h9-14,16-17H,3-8,15H2,1-2H3
InChIKey
GFHQVZYWFBYIFV-UHFFFAOYSA-N
Compound name
octyl 6-bromo-2-(4-methoxyphenyl)quinoline-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

469.12527 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.13255 209.3
[M+Na]+ 492.11449 217.8
[M-H]- 468.11799 216.8
[M+NH4]+ 487.15909 221.1
[M+K]+ 508.08843 205.1
[M+H-H2O]+ 452.12253 205.4
[M+HCOO]- 514.12347 225.3
[M+CH3COO]- 528.13912 231.8
[M+Na-2H]- 490.09994 211.1
[M]+ 469.12472 233.5
[M]- 469.12582 233.5
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.