CID 1739328

4-tert-butylphenyl 2-(4-bromophenyl)-4-quinolinecarboxylate

Structural Information

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

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.09068 208.3
[M+Na]+ 482.07262 217.8
[M-H]- 458.07612 219.3
[M+NH4]+ 477.11722 220.0
[M+K]+ 498.04656 205.2
[M+H-H2O]+ 442.08066 204.6
[M+HCOO]- 504.08160 223.4
[M+CH3COO]- 518.09725 218.7
[M+Na-2H]- 480.05807 212.2
[M]+ 459.08285 228.2
[M]- 459.08395 228.2
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.