CID 3068592

P-(bis(2-chloroethyl)amino)phenol octanoate

Structural Information

Molecular Formula
C18H27Cl2NO2
SMILES
CCCCCCCC(=O)OC1=CC=C(C=C1)N(CCCl)CCCl
InChI
InChI=1S/C18H27Cl2NO2/c1-2-3-4-5-6-7-18(22)23-17-10-8-16(9-11-17)21(14-12-19)15-13-20/h8-11H,2-7,12-15H2,1H3
InChIKey
ZZINJKRQHRPDGX-UHFFFAOYSA-N
Compound name
[4-[bis(2-chloroethyl)amino]phenyl] octanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

359.14188 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.14916 186.7
[M+Na]+ 382.13110 191.8
[M-H]- 358.13460 189.6
[M+NH4]+ 377.17570 201.3
[M+K]+ 398.10504 186.3
[M+H-H2O]+ 342.13914 180.3
[M+HCOO]- 404.14008 199.9
[M+CH3COO]- 418.15573 218.8
[M+Na-2H]- 380.11655 186.4
[M]+ 359.14133 195.5
[M]- 359.14243 195.5
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.