CID 3051595

Brn 2786018

Structural Information

Molecular Formula
C28H47Cl2NO2
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC1=CC=C(C=C1)N(CCCl)CCCl
InChI
InChI=1S/C28H47Cl2NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(32)33-27-20-18-26(19-21-27)31(24-22-29)25-23-30/h18-21H,2-17,22-25H2,1H3
InChIKey
IFAIBLNWILYRPX-UHFFFAOYSA-N
Compound name
[4-[bis(2-chloroethyl)amino]phenyl] octadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

499.29837 Da
Monoisotopic Mass

11.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.30565 229.2
[M+Na]+ 522.28759 238.6
[M+NH4]+ 517.33219 234.6
[M+K]+ 538.26153 227.3
[M-H]- 498.29109 230.6
[M+Na-2H]- 520.27304 231.1
[M]+ 499.29782 231.4
[M]- 499.29892 231.4
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.