CID 1739329

2-isopropyl-5-methylphenyl 2-(4-bromophenyl)-4-quinolinecarboxylate

Structural Information

Molecular Formula
C26H22BrNO2
SMILES
CC1=CC(=C(C=C1)C(C)C)OC(=O)C2=CC(=NC3=CC=CC=C32)C4=CC=C(C=C4)Br
InChI
InChI=1S/C26H22BrNO2/c1-16(2)20-13-8-17(3)14-25(20)30-26(29)22-15-24(18-9-11-19(27)12-10-18)28-23-7-5-4-6-21(22)23/h4-16H,1-3H3
InChIKey
OHVDCSGQAURZNQ-UHFFFAOYSA-N
Compound name
(5-methyl-2-propan-2-ylphenyl) 2-(4-bromophenyl)quinoline-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

459.0834 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.09068 207.0
[M+Na]+ 482.07262 216.5
[M-H]- 458.07612 218.0
[M+NH4]+ 477.11722 218.6
[M+K]+ 498.04656 203.9
[M+H-H2O]+ 442.08066 202.9
[M+HCOO]- 504.08160 222.5
[M+CH3COO]- 518.09725 217.4
[M+Na-2H]- 480.05807 208.4
[M]+ 459.08285 227.2
[M]- 459.08395 227.2
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

No patent data available for this compound.