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 182.8
[M+Na]+ 437.96337 193.5
[M-H]- 413.96687 191.9
[M+NH4]+ 433.00797 198.8
[M+K]+ 453.93731 179.6
[M+H-H2O]+ 397.97141 181.8
[M+HCOO]- 459.97235 195.4
[M+CH3COO]- 473.98800 220.3
[M+Na-2H]- 435.94882 186.1
[M]+ 414.97360 207.2
[M]- 414.97470 207.2
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.