PubChemLite - 1,4-pentanediamine, n(sup 4)-(2-(2-(2,4-dichlorophenyl)ethenyl)-6-methoxy-4-quinazolinyl)-n(sup 1),n(sup 1)-diethyl- (C26H32Cl2N4O)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H32Cl2N4O/c1-5-32(6-2)15-7-8-18(3)29-26-22-17-21(33-4)12-13-24(22)30-25(31-26)14-10-19-9-11-20(27)16-23(19)28/h9-14,16-18H,5-8,15H2,1-4H3,(H,29,30,31)/b14-10+

InChIKey

OFUVJTUTXSSQIJ-GXDHUFHOSA-N

Compound name

4-N-[2-[(E)-2-(2,4-dichlorophenyl)ethenyl]-6-methoxyquinazolin-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]+	487.20258	221.0
[M+Na]+	509.18452	227.5
[M-H]-	485.18802	225.3
[M+NH4]+	504.22912	228.6
[M+K]+	525.15846	219.4
[M+H-H2O]+	469.19256	210.2
[M+HCOO]-	531.19350	230.4
[M+CH3COO]-	545.20915	247.7
[M+Na-2H]-	507.16997	220.1
[M]+	486.19475	229.3
[M]-	486.19585	229.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.20258

221.0

[M+Na]+

509.18452

227.5

[M-H]-

485.18802

225.3

[M+NH4]+

504.22912

228.6

[M+K]+

525.15846

219.4

[M+H-H2O]+

469.19256

210.2

[M+HCOO]-

531.19350

230.4

[M+CH3COO]-

545.20915

247.7

[M+Na-2H]-

507.16997

220.1

[M]+

486.19475

229.3

[M]-

486.19585

229.3

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

1,4-pentanediamine, n(sup 4)-(2-(2-(2,4-dichlorophenyl)ethenyl)-6-methoxy-4-quinazolinyl)-n(sup 1),n(sup 1)-diethyl-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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