CID 28085

16793-71-8

Structural Information

Molecular Formula
C21H28INO
SMILES
CC1=CC(=C(C=C1)C(C)C)OCCN(CCI)CC2=CC=CC=C2
InChI
InChI=1S/C21H28INO/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
DTAJDPBZBMCRGI-UHFFFAOYSA-N
Compound name
N-benzyl-N-(2-iodoethyl)-2-(5-methyl-2-propan-2-ylphenoxy)ethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

437.12155 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.12883 196.6
[M+Na]+ 460.11077 193.5
[M-H]- 436.11427 195.8
[M+NH4]+ 455.15537 205.8
[M+K]+ 476.08471 195.9
[M+H-H2O]+ 420.11881 183.6
[M+HCOO]- 482.11975 213.5
[M+CH3COO]- 496.13540 225.4
[M+Na-2H]- 458.09622 184.9
[M]+ 437.12100 197.1
[M]- 437.12210 197.1
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.