PubChemLite - 1,4-pentanediamine, n(sup 4)-(2-(2-(2-chloro-4,5-dimethoxyphenyl)ethenyl)-4-quinazolinyl)-n(sup 1),n(sup 1)-diethyl-, dihydrochloride (C27H35ClN4O2)

Structural Information

Molecular Formula

SMILES

CCN(CC)CCCC(C)NC1=NC(=NC2=CC=CC=C21)/C=C/C3=CC(=C(C=C3Cl)OC)OC

InChI

InChI=1S/C27H35ClN4O2/c1-6-32(7-2)16-10-11-19(3)29-27-21-12-8-9-13-23(21)30-26(31-27)15-14-20-17-24(33-4)25(34-5)18-22(20)28/h8-9,12-15,17-19H,6-7,10-11,16H2,1-5H3,(H,29,30,31)/b15-14+

InChIKey

JIJARVMWWQRMMZ-CCEZHUSRSA-N

Compound name

4-N-[2-[(E)-2-(2-chloro-4,5-dimethoxyphenyl)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]+	483.25212	223.4
[M+Na]+	505.23406	228.8
[M-H]-	481.23756	228.4
[M+NH4]+	500.27866	230.4
[M+K]+	521.20800	222.2
[M+H-H2O]+	465.24210	211.7
[M+HCOO]-	527.24304	237.6
[M+CH3COO]-	541.25869	249.3
[M+Na-2H]-	503.21951	222.9
[M]+	482.24429	232.0
[M]-	482.24539	232.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.25212

223.4

[M+Na]+

505.23406

228.8

[M-H]-

481.23756

228.4

[M+NH4]+

500.27866

230.4

[M+K]+

521.20800

222.2

[M+H-H2O]+

465.24210

211.7

[M+HCOO]-

527.24304

237.6

[M+CH3COO]-

541.25869

249.3

[M+Na-2H]-

503.21951

222.9

[M]+

482.24429

232.0

[M]-

482.24539

232.0

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-chloro-4,5-dimethoxyphenyl)ethenyl)-4-quinazolinyl)-n(sup 1),n(sup 1)-diethyl-, dihydrochloride

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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