CID 3059586

P-n,n-bis(2-chloroethyl)aminophenol decanoate ester

Structural Information

Molecular Formula
C20H31Cl2NO2
SMILES
CCCCCCCCCC(=O)OC1=CC=C(C=C1)N(CCCl)CCCl
InChI
InChI=1S/C20H31Cl2NO2/c1-2-3-4-5-6-7-8-9-20(24)25-19-12-10-18(11-13-19)23(16-14-21)17-15-22/h10-13H,2-9,14-17H2,1H3
InChIKey
XZBHYNUHPBBJRU-UHFFFAOYSA-N
Compound name
[4-[bis(2-chloroethyl)amino]phenyl] decanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

387.1732 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.18048 193.9
[M+Na]+ 410.16242 205.0
[M+NH4]+ 405.20702 200.8
[M+K]+ 426.13636 195.6
[M-H]- 386.16592 195.8
[M+Na-2H]- 408.14787 198.1
[M]+ 387.17265 196.5
[M]- 387.17375 196.5
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.