CID 89003

Brn 2766110

Structural Information

Molecular Formula
C18H19Cl2NO2
SMILES
CC1=CC=CC=C1C(=O)OC2=CC=C(C=C2)N(CCCl)CCCl
InChI
InChI=1S/C18H19Cl2NO2/c1-14-4-2-3-5-17(14)18(22)23-16-8-6-15(7-9-16)21(12-10-19)13-11-20/h2-9H,10-13H2,1H3
InChIKey
KRRMOOMFGMSJHJ-UHFFFAOYSA-N
Compound name
[4-[bis(2-chloroethyl)amino]phenyl] 2-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 195.1
[M+NH4]+ 369.11310 188.6
[M+K]+ 390.04244 185.7
[M-H]- 350.07200 185.1
[M+Na-2H]- 372.05395 188.8
[M]+ 351.07873 184.4
[M]- 351.07983 184.4
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.