CID 24847291

Jfa 29

Structural Information

Molecular Formula
C18H22BrNO2
SMILES
C1=CC=C(C=C1)OCCN(CCOC2=CC=CC=C2)CCBr
InChI
InChI=1S/C18H22BrNO2/c19-11-12-20(13-15-21-17-7-3-1-4-8-17)14-16-22-18-9-5-2-6-10-18/h1-10H,11-16H2
InChIKey
ANKIXPDSUROHBQ-UHFFFAOYSA-N
Compound name
N-(2-bromoethyl)-2-phenoxy-N-(2-phenoxyethyl)ethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

363.0834 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.09068 179.6
[M+Na]+ 386.07262 186.3
[M-H]- 362.07612 188.4
[M+NH4]+ 381.11722 195.5
[M+K]+ 402.04656 175.3
[M+H-H2O]+ 346.08066 176.5
[M+HCOO]- 408.08160 201.6
[M+CH3COO]- 422.09725 214.4
[M+Na-2H]- 384.05807 185.5
[M]+ 363.08285 201.5
[M]- 363.08395 201.5
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.