CID 2063973

355421-30-6

Structural Information

Molecular Formula
C24H26BrNO3
SMILES
CCCCCCCOC(=O)C1=CC(=NC2=C1C=C(C=C2)Br)C3=CC=C(C=C3)OC
InChI
InChI=1S/C24H26BrNO3/c1-3-4-5-6-7-14-29-24(27)21-16-23(17-8-11-19(28-2)12-9-17)26-22-13-10-18(25)15-20(21)22/h8-13,15-16H,3-7,14H2,1-2H3
InChIKey
ZGWMWQYEDLNKSW-UHFFFAOYSA-N
Compound name
heptyl 6-bromo-2-(4-methoxyphenyl)quinoline-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

455.10962 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.11690 204.8
[M+Na]+ 478.09884 213.7
[M-H]- 454.10234 212.5
[M+NH4]+ 473.14344 217.1
[M+K]+ 494.07278 201.2
[M+H-H2O]+ 438.10688 201.1
[M+HCOO]- 500.10782 221.2
[M+CH3COO]- 514.12347 229.1
[M+Na-2H]- 476.08429 207.1
[M]+ 455.10907 228.7
[M]- 455.11017 228.7
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

No patent data available for this compound.