CID 3068593

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

Structural Information

Molecular Formula
C22H35Cl2NO2
SMILES
CCCCCCCCCCCC(=O)OC1=CC=C(C=C1)N(CCCl)CCCl
InChI
InChI=1S/C22H35Cl2NO2/c1-2-3-4-5-6-7-8-9-10-11-22(26)27-21-14-12-20(13-15-21)25(18-16-23)19-17-24/h12-15H,2-11,16-19H2,1H3
InChIKey
LMWUNBSBTPVIKL-UHFFFAOYSA-N
Compound name
[4-[bis(2-chloroethyl)amino]phenyl] dodecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

415.2045 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.21178 202.8
[M+Na]+ 438.19372 213.5
[M+NH4]+ 433.23832 209.3
[M+K]+ 454.16766 203.6
[M-H]- 414.19722 204.6
[M+Na-2H]- 436.17917 206.4
[M]+ 415.20395 205.3
[M]- 415.20505 205.3
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.