CID 28081

2-isopropyl-5-methylphenoxyethylbenzyl-beta-chloroethylamine hydrochloride

Structural Information

Molecular Formula
C21H28ClNO
SMILES
CC1=CC(=C(C=C1)C(C)C)OCCN(CCCl)CC2=CC=CC=C2
InChI
InChI=1S/C21H28ClNO/c1-17(2)20-10-9-18(3)15-21(20)24-14-13-23(12-11-22)16-19-7-5-4-6-8-19/h4-10,15,17H,11-14,16H2,1-3H3
InChIKey
QSALTWXXFBSXGF-UHFFFAOYSA-N
Compound name
N-benzyl-N-(2-chloroethyl)-2-(5-methyl-2-propan-2-ylphenoxy)ethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

345.18594 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.19322 186.4
[M+Na]+ 368.17516 191.6
[M-H]- 344.17866 193.3
[M+NH4]+ 363.21976 200.9
[M+K]+ 384.14910 186.5
[M+H-H2O]+ 328.18320 178.0
[M+HCOO]- 390.18414 204.5
[M+CH3COO]- 404.19979 219.9
[M+Na-2H]- 366.16061 187.0
[M]+ 345.18539 192.3
[M]- 345.18649 192.3
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.