CID 89922

Brn 2765430

Structural Information

Molecular Formula
C18H19Cl2NO2
SMILES
CC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)N(CCCl)CCCl
InChI
InChI=1S/C18H19Cl2NO2/c1-14-2-4-15(5-3-14)18(22)23-17-8-6-16(7-9-17)21(12-10-19)13-11-20/h2-9H,10-13H2,1H3
InChIKey
ZBGALQUZONQCFB-UHFFFAOYSA-N
Compound name
[4-[bis(2-chloroethyl)amino]phenyl] 4-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

351.07928 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.08656 180.2
[M+Na]+ 374.06850 187.4
[M-H]- 350.07200 187.0
[M+NH4]+ 369.11310 194.9
[M+K]+ 390.04244 181.7
[M+H-H2O]+ 334.07654 173.1
[M+HCOO]- 396.07748 194.7
[M+CH3COO]- 410.09313 215.7
[M+Na-2H]- 372.05395 181.8
[M]+ 351.07873 187.1
[M]- 351.07983 187.1
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.