CID 3068591

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

Structural Information

Molecular Formula
C14H19Cl2NO2
SMILES
CCCC(=O)OC1=CC=C(C=C1)N(CCCl)CCCl
InChI
InChI=1S/C14H19Cl2NO2/c1-2-3-14(18)19-13-6-4-12(5-7-13)17(10-8-15)11-9-16/h4-7H,2-3,8-11H2,1H3
InChIKey
JKXFNPYXIMKBMP-UHFFFAOYSA-N
Compound name
[4-[bis(2-chloroethyl)amino]phenyl] butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

303.07928 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.08656 168.2
[M+Na]+ 326.06850 175.0
[M-H]- 302.07200 171.9
[M+NH4]+ 321.11310 185.1
[M+K]+ 342.04244 170.5
[M+H-H2O]+ 286.07654 162.7
[M+HCOO]- 348.07748 182.8
[M+CH3COO]- 362.09313 207.2
[M+Na-2H]- 324.05395 170.1
[M]+ 303.07873 175.5
[M]- 303.07983 175.5
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

patents stripe