CID 89937

Brn 3068968

Structural Information

Molecular Formula
C18H19Br2NO3
SMILES
COC1=CC=CC(=C1)C(=O)OC2=CC=C(C=C2)N(CCBr)CCBr
InChI
InChI=1S/C18H19Br2NO3/c1-23-17-4-2-3-14(13-17)18(22)24-16-7-5-15(6-8-16)21(11-9-19)12-10-20/h2-8,13H,9-12H2,1H3
InChIKey
GWQUZVAKPOUIRG-UHFFFAOYSA-N
Compound name
[4-[bis(2-bromoethyl)amino]phenyl] 3-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

454.97318 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.98046 177.0
[M+Na]+ 477.96240 171.8
[M+NH4]+ 473.00700 178.1
[M+K]+ 493.93634 177.3
[M-H]- 453.96590 178.8
[M+Na-2H]- 475.94785 178.7
[M]+ 454.97263 175.7
[M]- 454.97373 175.7
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.