PubChemLite - 4-ethoxybenzaldehyde {7-[(2z)-3-chloro-2-butenyl]-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1h-purin-8-yl}hydrazone (C20H23ClN6O3)

Structural Information

Molecular Formula

SMILES

CCOC1=CC=C(C=C1)/C=N/NC2=NC3=C(N2C/C=C(/C)\Cl)C(=O)N(C(=O)N3C)C

InChI

InChI=1S/C20H23ClN6O3/c1-5-30-15-8-6-14(7-9-15)12-22-24-19-23-17-16(27(19)11-10-13(2)21)18(28)26(4)20(29)25(17)3/h6-10,12H,5,11H2,1-4H3,(H,23,24)/b13-10-,22-12+

InChIKey

RHMFVQDGCBRQCY-LNOVBOODSA-N

Compound name

7-[(Z)-3-chlorobut-2-enyl]-8-[(2E)-2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-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]+	431.15928	204.2
[M+Na]+	453.14122	216.2
[M-H]-	429.14472	209.5
[M+NH4]+	448.18582	213.2
[M+K]+	469.11516	209.0
[M+H-H2O]+	413.14926	193.5
[M+HCOO]-	475.15020	221.9
[M+CH3COO]-	489.16585	235.3
[M+Na-2H]-	451.12667	205.2
[M]+	430.15145	214.0
[M]-	430.15255	214.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.15928

204.2

[M+Na]+

453.14122

216.2

[M-H]-

429.14472

209.5

[M+NH4]+

448.18582

213.2

[M+K]+

469.11516

209.0

[M+H-H2O]+

413.14926

193.5

[M+HCOO]-

475.15020

221.9

[M+CH3COO]-

489.16585

235.3

[M+Na-2H]-

451.12667

205.2

[M]+

430.15145

214.0

[M]-

430.15255

214.1

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

4-ethoxybenzaldehyde {7-[(2z)-3-chloro-2-butenyl]-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1h-purin-8-yl}hydrazone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe