CID 3059585

Phenol, p-(bis(2-chloroethyl)amino)-, hexanoate (ester)

Structural Information

Molecular Formula
C16H23Cl2NO2
SMILES
CCCCCC(=O)OC1=CC=C(C=C1)N(CCCl)CCCl
InChI
InChI=1S/C16H23Cl2NO2/c1-2-3-4-5-16(20)21-15-8-6-14(7-9-15)19(12-10-17)13-11-18/h6-9H,2-5,10-13H2,1H3
InChIKey
HVBFHLASOLNPMP-UHFFFAOYSA-N
Compound name
[4-[bis(2-chloroethyl)amino]phenyl] hexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

331.1106 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.11788 177.5
[M+Na]+ 354.09982 183.4
[M-H]- 330.10332 180.8
[M+NH4]+ 349.14442 193.2
[M+K]+ 370.07376 178.4
[M+H-H2O]+ 314.10786 171.6
[M+HCOO]- 376.10880 191.4
[M+CH3COO]- 390.12445 213.0
[M+Na-2H]- 352.08527 178.3
[M]+ 331.11005 185.5
[M]- 331.11115 185.5
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.