CID 3051596

Hexadecanoic acid, (4-(bis(2-chloroethyl)amino)phenyl)methyl ester

Structural Information

Molecular Formula
C27H45Cl2NO2
SMILES
CCCCCCCCCCCCCCCC(=O)OCC1=CC=C(C=C1)N(CCCl)CCCl
InChI
InChI=1S/C27H45Cl2NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-27(31)32-24-25-16-18-26(19-17-25)30(22-20-28)23-21-29/h16-19H,2-15,20-24H2,1H3
InChIKey
JXPKXPJZQQEFPS-UHFFFAOYSA-N
Compound name
[4-[bis(2-chloroethyl)amino]phenyl]methyl hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

485.28275 Da
Monoisotopic Mass

10.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 486.29003 227.1
[M+Na]+ 508.27197 228.3
[M-H]- 484.27547 228.2
[M+NH4]+ 503.31657 236.5
[M+K]+ 524.24591 220.6
[M+H-H2O]+ 468.28001 218.8
[M+HCOO]- 530.28095 237.2
[M+CH3COO]- 544.29660 244.4
[M+Na-2H]- 506.25742 222.0
[M]+ 485.28220 239.1
[M]- 485.28330 239.1
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.