CID 89004

Brn 3065889

Structural Information

Molecular Formula
C19H21Cl2NO2
SMILES
CC1=C(C(=CC=C1)C)C(=O)OC2=CC=C(C=C2)N(CCCl)CCCl
InChI
InChI=1S/C19H21Cl2NO2/c1-14-4-3-5-15(2)18(14)19(23)24-17-8-6-16(7-9-17)22(12-10-20)13-11-21/h3-9H,10-13H2,1-2H3
InChIKey
TZLVOSZIPXICJI-UHFFFAOYSA-N
Compound name
[4-[bis(2-chloroethyl)amino]phenyl] 2,6-dimethylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

365.09494 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.10222 184.4
[M+Na]+ 388.08416 192.1
[M-H]- 364.08766 191.5
[M+NH4]+ 383.12876 198.9
[M+K]+ 404.05810 186.3
[M+H-H2O]+ 348.09220 177.4
[M+HCOO]- 410.09314 198.7
[M+CH3COO]- 424.10879 219.7
[M+Na-2H]- 386.06961 184.8
[M]+ 365.09439 192.1
[M]- 365.09549 192.1
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.