CID 16073705

N-[2,8-bis(trifluoromethyl)-4-quinolyl]-n'-tert-butyl-ethane-1,2-diamine

Structural Information

Molecular Formula
C17H19F6N3
SMILES
CC(C)(C)NCCNC1=CC(=NC2=C1C=CC=C2C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C17H19F6N3/c1-15(2,3)25-8-7-24-12-9-13(17(21,22)23)26-14-10(12)5-4-6-11(14)16(18,19)20/h4-6,9,25H,7-8H2,1-3H3,(H,24,26)
InChIKey
ZTKVLESWXYXQGM-UHFFFAOYSA-N
Compound name
N-[2,8-bis(trifluoromethyl)quinolin-4-yl]-N'-tert-butylethane-1,2-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

379.14832 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.15560 187.6
[M+Na]+ 402.13754 195.9
[M-H]- 378.14104 183.2
[M+NH4]+ 397.18214 199.2
[M+K]+ 418.11148 189.9
[M+H-H2O]+ 362.14558 175.4
[M+HCOO]- 424.14652 198.6
[M+CH3COO]- 438.16217 224.7
[M+Na-2H]- 400.12299 192.2
[M]+ 379.14777 180.2
[M]- 379.14887 180.2
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.