101684-64-4 (C31H41Cl2NO4)

Structural Information

Molecular Formula

SMILES

CC(C)COC1=CC=C(C=C1)C(=O)C(CC(=C)C(=O)C2=CC=C(C=C2)OCC(C)C)CN(CCCl)CCCl

InChI

InChI=1S/C31H41Cl2NO4/c1-22(2)20-37-28-10-6-25(7-11-28)30(35)24(5)18-27(19-34(16-14-32)17-15-33)31(36)26-8-12-29(13-9-26)38-21-23(3)4/h6-13,22-23,27H,5,14-21H2,1-4H3

InChIKey

DENXVAVMNLUOKM-UHFFFAOYSA-N

Compound name

2-[bis(2-chloroethyl)aminomethyl]-4-methylidene-1,5-bis[4-(2-methylpropoxy)phenyl]pentane-1,5-dione

Related CIDs

2D Structure

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]+	562.248576	236.0
[M+Na]+	584.230518	236.7
[M-H]-	560.234024	241.2
[M+NH4]+	579.275123	241.5
[M+K]+	600.204458	231.4
[M+H-H2O]+	544.238560	227.8
[M+HCOO]-	606.239501	242.7
[M+CH3COO]-	620.255151	259.5
[M+Na-2H]-	582.215966	226.3
[M]+	561.24075142	246.7
[M]-	561.24184858	246.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

562.248576

236.0

[M+Na]+

584.230518

236.7

[M-H]-

560.234024

241.2

[M+NH4]+

579.275123

241.5

[M+K]+

600.204458

231.4

[M+H-H2O]+

544.238560

227.8

[M+HCOO]-

606.239501

242.7

[M+CH3COO]-

620.255151

259.5

[M+Na-2H]-

582.215966

226.3

[M]+

561.24075142

246.7

[M]-

561.24184858

246.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

101684-64-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe