CID 71052

Phenol, p-(bis(2-chloroethyl)amino)-, benzoate

Structural Information

Molecular Formula
C17H17Cl2NO2
SMILES
C1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)N(CCCl)CCCl
InChI
InChI=1S/C17H17Cl2NO2/c18-10-12-20(13-11-19)15-6-8-16(9-7-15)22-17(21)14-4-2-1-3-5-14/h1-9H,10-13H2
InChIKey
DCKXNKRUGUYEPS-UHFFFAOYSA-N
Compound name
[4-[bis(2-chloroethyl)amino]phenyl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

337.06363 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.07091 175.8
[M+Na]+ 360.05285 182.5
[M-H]- 336.05635 182.4
[M+NH4]+ 355.09745 190.7
[M+K]+ 376.02679 177.0
[M+H-H2O]+ 320.06089 168.6
[M+HCOO]- 382.06183 190.7
[M+CH3COO]- 396.07748 211.6
[M+Na-2H]- 358.03830 178.6
[M]+ 337.06308 182.0
[M]- 337.06418 182.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.