CID 89916

Brn 3068969

Structural Information

Molecular Formula

C₁₈H₁₉Br₂NO₃

SMILES

COC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)N(CCBr)CCBr

InChI

InChI=1S/C18H19Br2NO3/c1-23-16-6-2-14(3-7-16)18(22)24-17-8-4-15(5-9-17)21(12-10-19)13-11-20/h2-9H,10-13H2,1H3

InChIKey

FZDWNMZVOSEQPI-UHFFFAOYSA-N

Compound name

[4-[bis(2-bromoethyl)amino]phenyl] 4-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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	455.980456	180.2
[M+Na]+	477.962398	187.2
[M-H]-	453.965904	189.1
[M+NH4]+	473.007003	193.8
[M+K]+	493.936338	172.7
[M+H-H2O]+	437.970440	185.3
[M+HCOO]-	499.971381	195.9
[M+CH3COO]-	513.987031	228.8
[M+Na-2H]-	475.947846	183.4
[M]+	454.97263142	217.1
[M]-	454.97372858	217.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.