CID 89928

Brn 3068934

Structural Information

Molecular Formula

C₁₈H₁₉Cl₂NO₃

SMILES

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

InChI

InChI=1S/C18H19Cl2NO3/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

HYSSJKYEXPISGA-UHFFFAOYSA-N

Compound name

[4-[bis(2-chloroethyl)amino]phenyl] 4-methoxybenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 367.0742 Da
Monoisotopic Mass: 4.6
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]+	368.081476	182.6
[M+Na]+	390.063418	189.7
[M-H]-	366.066924	189.5
[M+NH4]+	385.108023	196.6
[M+K]+	406.037358	184.7
[M+H-H2O]+	350.071460	175.3
[M+HCOO]-	412.072401	197.4
[M+CH3COO]-	426.088051	217.6
[M+Na-2H]-	388.048866	184.3
[M]+	367.07365142	190.9
[M]-	367.07474858	190.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.