CID 494359

Nsc617333

Structural Information

Molecular Formula
C22H37Cl3INO2
SMILES
CCCCCC1CCCC2C1CCC(N2C(=O)OCC(Cl)(Cl)Cl)CCCCCI
InChI
InChI=1S/C22H37Cl3INO2/c1-2-3-5-9-17-10-8-12-20-19(17)14-13-18(11-6-4-7-15-26)27(20)21(28)29-16-22(23,24)25/h17-20H,2-16H2,1H3
InChIKey
JXXKRGVYLKXIRN-UHFFFAOYSA-N
Compound name
2,2,2-trichloroethyl 2-(5-iodopentyl)-5-pentyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

579.09344 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 580.10072 213.4
[M+Na]+ 602.08266 209.3
[M-H]- 578.08616 205.4
[M+NH4]+ 597.12726 218.9
[M+K]+ 618.05660 207.9
[M+H-H2O]+ 562.09070 203.8
[M+HCOO]- 624.09164 205.0
[M+CH3COO]- 638.10729 237.4
[M+Na-2H]- 600.06811 198.1
[M]+ 579.09289 212.8
[M]- 579.09399 212.8
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.