CID 16728099

Tert-butyl n-[4-[2,8-bis(trifluoromethyl)-4-quinolyl]phenyl]carbamate

Structural Information

Molecular Formula
C22H18F6N2O2
SMILES
CC(C)(C)OC(=O)NC1=CC=C(C=C1)C2=CC(=NC3=C2C=CC=C3C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C22H18F6N2O2/c1-20(2,3)32-19(31)29-13-9-7-12(8-10-13)15-11-17(22(26,27)28)30-18-14(15)5-4-6-16(18)21(23,24)25/h4-11H,1-3H3,(H,29,31)
InChIKey
WELAUCGSSGSAPU-UHFFFAOYSA-N
Compound name
tert-butyl N-[4-[2,8-bis(trifluoromethyl)quinolin-4-yl]phenyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

456.12726 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.13454 207.2
[M+Na]+ 479.11648 216.1
[M-H]- 455.11998 206.2
[M+NH4]+ 474.16108 215.5
[M+K]+ 495.09042 209.8
[M+H-H2O]+ 439.12452 193.4
[M+HCOO]- 501.12546 216.3
[M+CH3COO]- 515.14111 234.1
[M+Na-2H]- 477.10193 209.8
[M]+ 456.12671 201.6
[M]- 456.12781 201.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.