CID 89935

Brn 3067729

Structural Information

Molecular Formula
C17H16Br2ClNO2
SMILES
C1=CC(=CC(=C1)Cl)C(=O)OC2=CC=C(C=C2)N(CCBr)CCBr
InChI
InChI=1S/C17H16Br2ClNO2/c18-8-10-21(11-9-19)15-4-6-16(7-5-15)23-17(22)13-2-1-3-14(20)12-13/h1-7,12H,8-11H2
InChIKey
NAXCZPWMFMOBLL-UHFFFAOYSA-N
Compound name
[4-[bis(2-bromoethyl)amino]phenyl] 3-chlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

458.92365 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.93093 179.2
[M+Na]+ 481.91287 188.1
[M-H]- 457.91637 188.4
[M+NH4]+ 476.95747 193.8
[M+K]+ 497.88681 171.5
[M+H-H2O]+ 441.92091 185.5
[M+HCOO]- 503.92185 191.6
[M+CH3COO]- 517.93750 227.8
[M+Na-2H]- 479.89832 182.7
[M]+ 458.92310 216.7
[M]- 458.92420 216.7
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.