PubChemLite - Brn 0634920 (C28H27Cl2N5O3)

Structural Information

Molecular Formula

SMILES

CC(C1=NC(=NC(=N1)NC(=O)C(C)OC2=CC=C(C=C2)Cl)NCCC3=CC=CC=C3)OC4=CC=C(C=C4)Cl

InChI

InChI=1S/C28H27Cl2N5O3/c1-18(37-23-12-8-21(29)9-13-23)25-32-27(31-17-16-20-6-4-3-5-7-20)35-28(33-25)34-26(36)19(2)38-24-14-10-22(30)11-15-24/h3-15,18-19H,16-17H2,1-2H3,(H2,31,32,33,34,35,36)

InChIKey

XDCGBXOXXUJIAX-UHFFFAOYSA-N

Compound name

2-(4-chlorophenoxy)-N-[4-[1-(4-chlorophenoxy)ethyl]-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]propanamide

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]+	552.15638	225.1
[M+Na]+	574.13832	229.3
[M-H]-	550.14182	232.1
[M+NH4]+	569.18292	225.3
[M+K]+	590.11226	222.2
[M+H-H2O]+	534.14636	211.4
[M+HCOO]-	596.14730	233.1
[M+CH3COO]-	610.16295	230.0
[M+Na-2H]-	572.12377	225.8
[M]+	551.14855	230.9
[M]-	551.14965	230.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

552.15638

225.1

[M+Na]+

574.13832

229.3

[M-H]-

550.14182

232.1

[M+NH4]+

569.18292

225.3

[M+K]+

590.11226

222.2

[M+H-H2O]+

534.14636

211.4

[M+HCOO]-

596.14730

233.1

[M+CH3COO]-

610.16295

230.0

[M+Na-2H]-

572.12377

225.8

[M]+

551.14855

230.9

[M]-

551.14965

230.9

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

Brn 0634920

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe