PubChemLite - 7-[(2e)-3-chloro-2-butenyl]-8-{(2e)-2-[1-(4-methoxyphenyl)ethylidene]hydrazino}-1,3-dimethyl-3,7-dihydro-1h-purine-2,6-dione (C20H23ClN6O3)

Structural Information

Molecular Formula

SMILES

C/C(=C\CN1C2=C(N=C1N/N=C(\C)/C3=CC=C(C=C3)OC)N(C(=O)N(C2=O)C)C)/Cl

InChI

InChI=1S/C20H23ClN6O3/c1-12(21)10-11-27-16-17(25(3)20(29)26(4)18(16)28)22-19(27)24-23-13(2)14-6-8-15(30-5)9-7-14/h6-10H,11H2,1-5H3,(H,22,24)/b12-10+,23-13+

InChIKey

BIIXGMLDTPXDBP-JKQBSQSDSA-N

Compound name

7-[(E)-3-chlorobut-2-enyl]-8-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]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	203.6
[M+Na]+	453.14122	215.3
[M-H]-	429.14472	209.0
[M+NH4]+	448.18582	212.6
[M+K]+	469.11516	208.6
[M+H-H2O]+	413.14926	193.3
[M+HCOO]-	475.15020	220.4
[M+CH3COO]-	489.16585	236.2
[M+Na-2H]-	451.12667	203.6
[M]+	430.15145	213.0
[M]-	430.15255	213.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.15928

203.6

[M+Na]+

453.14122

215.3

[M-H]-

429.14472

209.0

[M+NH4]+

448.18582

212.6

[M+K]+

469.11516

208.6

[M+H-H2O]+

413.14926

193.3

[M+HCOO]-

475.15020

220.4

[M+CH3COO]-

489.16585

236.2

[M+Na-2H]-

451.12667

203.6

[M]+

430.15145

213.0

[M]-

430.15255

213.0

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

7-[(2e)-3-chloro-2-butenyl]-8-{(2e)-2-[1-(4-methoxyphenyl)ethylidene]hydrazino}-1,3-dimethyl-3,7-dihydro-1h-purine-2,6-dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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