CID 51059970

N-(4-chlorobenzyl)-1-ethoxy-n,n-dimethyl-1-oxo-2-hexadecanaminium chloride

Structural Information

Molecular Formula
C27H47ClNO2
SMILES
CCCCCCCCCCCCCCC(C(=O)OCC)[N+](C)(C)CC1=CC=C(C=C1)Cl
InChI
InChI=1S/C27H47ClNO2/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-26(27(30)31-6-2)29(3,4)23-24-19-21-25(28)22-20-24/h19-22,26H,5-18,23H2,1-4H3/q+1
InChIKey
DJOBNAWQUYFHJH-UHFFFAOYSA-N
Compound name
(4-chlorophenyl)methyl-(1-ethoxy-1-oxohexadecan-2-yl)-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

452.32953 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.33681 222.2
[M+Na]+ 475.31875 223.1
[M-H]- 451.32225 224.4
[M+NH4]+ 470.36335 232.5
[M+K]+ 491.29269 211.8
[M+H-H2O]+ 435.32679 216.8
[M+HCOO]- 497.32773 235.2
[M+CH3COO]- 511.34338 234.7
[M+Na-2H]- 473.30420 221.0
[M]+ 452.32898 230.8
[M]- 452.33008 230.8
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.