CID 1930076

355421-14-6

Structural Information

Molecular Formula
C25H28BrNO2
SMILES
CCCCCCCCOC(=O)C1=CC(=NC2=C1C=C(C=C2)Br)C3=CC=C(C=C3)C
InChI
InChI=1S/C25H28BrNO2/c1-3-4-5-6-7-8-15-29-25(28)22-17-24(19-11-9-18(2)10-12-19)27-23-14-13-20(26)16-21(22)23/h9-14,16-17H,3-8,15H2,1-2H3
InChIKey
PYMDEFDWDAOZFY-UHFFFAOYSA-N
Compound name
octyl 6-bromo-2-(4-methylphenyl)quinoline-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

453.13034 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.13762 206.7
[M+Na]+ 476.11956 215.5
[M-H]- 452.12306 214.2
[M+NH4]+ 471.16416 219.3
[M+K]+ 492.09350 202.0
[M+H-H2O]+ 436.12760 203.1
[M+HCOO]- 498.12854 222.6
[M+CH3COO]- 512.14419 229.9
[M+Na-2H]- 474.10501 208.4
[M]+ 453.12979 229.6
[M]- 453.13089 229.6
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.