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 231.4
[M+Na]+ 522.28759 232.3
[M-H]- 498.29109 232.4
[M+NH4]+ 517.33219 240.3
[M+K]+ 538.26153 224.3
[M+H-H2O]+ 482.29563 222.9
[M+HCOO]- 544.29657 241.2
[M+CH3COO]- 558.31222 247.3
[M+Na-2H]- 520.27304 225.9
[M]+ 499.29782 243.8
[M]- 499.29892 243.8
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.