CID 89925

Brn 3067734

Structural Information

Molecular Formula
C17H16Cl3NO2
SMILES
C1=CC(=CC(=C1)Cl)C(=O)OC2=CC=C(C=C2)N(CCCl)CCCl
InChI
InChI=1S/C17H16Cl3NO2/c18-8-10-21(11-9-19)15-4-6-16(7-5-15)23-17(22)13-2-1-3-14(20)12-13/h1-7,12H,8-11H2
InChIKey
SXYLQUYLIISZOT-UHFFFAOYSA-N
Compound name
[4-[bis(2-chloroethyl)amino]phenyl] 3-chlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

371.02466 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.03194 180.8
[M+Na]+ 394.01388 188.4
[M-H]- 370.01738 186.4
[M+NH4]+ 389.05848 194.7
[M+K]+ 409.98782 182.2
[M+H-H2O]+ 354.02192 174.5
[M+HCOO]- 416.02286 190.2
[M+CH3COO]- 430.03851 217.2
[M+Na-2H]- 391.99933 181.9
[M]+ 371.02411 187.6
[M]- 371.02521 187.6
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.