CID 45355

2-amylphenoxyethylethyl-beta-chloroethylamine

Structural Information

Molecular Formula
C17H28ClNO
SMILES
CCCCCC1=CC=CC=C1OCCN(CC)CCCl
InChI
InChI=1S/C17H28ClNO/c1-3-5-6-9-16-10-7-8-11-17(16)20-15-14-19(4-2)13-12-18/h7-8,10-11H,3-6,9,12-15H2,1-2H3
InChIKey
RCOPLMJUORIMGQ-UHFFFAOYSA-N
Compound name
N-(2-chloroethyl)-N-ethyl-2-(2-pentylphenoxy)ethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

297.18594 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.19322 174.8
[M+Na]+ 320.17516 179.8
[M-H]- 296.17866 178.3
[M+NH4]+ 315.21976 191.5
[M+K]+ 336.14910 175.6
[M+H-H2O]+ 280.18320 167.7
[M+HCOO]- 342.18414 193.8
[M+CH3COO]- 356.19979 210.6
[M+Na-2H]- 318.16061 176.8
[M]+ 297.18539 182.0
[M]- 297.18649 182.0
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.