PubChemLite - Brn 0731238 (C25H28Cl4N4)

Structural Information

Molecular Formula

SMILES

CCN(CC)CCCC(C)NC1=NC(=NC2=C1C=CC(=C2)Cl)/C=C/C3=C(C=C(C=C3Cl)Cl)Cl

InChI

InChI=1S/C25H28Cl4N4/c1-4-33(5-2)12-6-7-16(3)30-25-20-9-8-17(26)15-23(20)31-24(32-25)11-10-19-21(28)13-18(27)14-22(19)29/h8-11,13-16H,4-7,12H2,1-3H3,(H,30,31,32)/b11-10+

InChIKey

ZDUYNZXUTJDJHX-ZHACJKMWSA-N

Compound name

4-N-[7-chloro-2-[(E)-2-(2,4,6-trichlorophenyl)ethenyl]quinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine

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]+	525.11408	222.1
[M+Na]+	547.09602	229.4
[M-H]-	523.09952	223.5
[M+NH4]+	542.14062	228.6
[M+K]+	563.06996	220.9
[M+H-H2O]+	507.10406	212.7
[M+HCOO]-	569.10500	220.7
[M+CH3COO]-	583.12065	250.7
[M+Na-2H]-	545.08147	218.6
[M]+	524.10625	228.6
[M]-	524.10735	228.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

525.11408

222.1

[M+Na]+

547.09602

229.4

[M-H]-

523.09952

223.5

[M+NH4]+

542.14062

228.6

[M+K]+

563.06996

220.9

[M+H-H2O]+

507.10406

212.7

[M+HCOO]-

569.10500

220.7

[M+CH3COO]-

583.12065

250.7

[M+Na-2H]-

545.08147

218.6

[M]+

524.10625

228.6

[M]-

524.10735

228.6

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

Brn 0731238

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe