CID 3051594

Brn 2954198

Structural Information

Molecular Formula
C26H43Cl2NO2
SMILES
CCCCCCCCCCCCCCCC(=O)OC1=CC=C(C=C1)N(CCCl)CCCl
InChI
InChI=1S/C26H43Cl2NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-26(30)31-25-18-16-24(17-19-25)29(22-20-27)23-21-28/h16-19H,2-15,20-23H2,1H3
InChIKey
ASWIRJBYPSASDU-UHFFFAOYSA-N
Compound name
[4-[bis(2-chloroethyl)amino]phenyl] hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

471.2671 Da
Monoisotopic Mass

10.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 472.27438 222.7
[M+Na]+ 494.25632 224.4
[M-H]- 470.25982 224.0
[M+NH4]+ 489.30092 232.7
[M+K]+ 510.23026 216.9
[M+H-H2O]+ 454.26436 214.6
[M+HCOO]- 516.26530 233.2
[M+CH3COO]- 530.28095 241.6
[M+Na-2H]- 492.24177 218.2
[M]+ 471.26655 234.3
[M]- 471.26765 234.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.