CID 89923

Brn 2767667

Structural Information

Molecular Formula
C17H16BrCl2NO2
SMILES
C1=CC(=CC(=C1)Br)C(=O)OC2=CC=C(C=C2)N(CCCl)CCCl
InChI
InChI=1S/C17H16BrCl2NO2/c18-14-3-1-2-13(12-14)17(22)23-16-6-4-15(5-7-16)21(10-8-19)11-9-20/h1-7,12H,8-11H2
InChIKey
SUZZKNCPUCQBBP-UHFFFAOYSA-N
Compound name
[4-[bis(2-chloroethyl)amino]phenyl] 3-bromobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

414.97415 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.98143 182.7
[M+Na]+ 437.96337 188.1
[M+NH4]+ 433.00797 187.5
[M+K]+ 453.93731 185.1
[M-H]- 413.96687 185.6
[M+Na-2H]- 435.94882 187.7
[M]+ 414.97360 183.8
[M]- 414.97470 183.8
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.