CID 3051598

Hexadecanamide, n-(4-(bis(2-chloroethyl)amino)phenyl)-

Structural Information

Molecular Formula
C26H44Cl2N2O
SMILES
CCCCCCCCCCCCCCCC(=O)NC1=CC=C(C=C1)N(CCCl)CCCl
InChI
InChI=1S/C26H44Cl2N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-26(31)29-24-16-18-25(19-17-24)30(22-20-27)23-21-28/h16-19H,2-15,20-23H2,1H3,(H,29,31)
InChIKey
LQFXMYHEOHIQGL-UHFFFAOYSA-N
Compound name
N-[4-[bis(2-chloroethyl)amino]phenyl]hexadecanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

470.28308 Da
Monoisotopic Mass

9.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.29036 224.5
[M+Na]+ 493.27230 225.3
[M-H]- 469.27580 225.6
[M+NH4]+ 488.31690 234.2
[M+K]+ 509.24624 217.3
[M+H-H2O]+ 453.28034 216.2
[M+HCOO]- 515.28128 235.7
[M+CH3COO]- 529.29693 244.7
[M+Na-2H]- 491.25775 220.1
[M]+ 470.28253 233.9
[M]- 470.28363 233.9
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

patents stripe