PubChemLite - 7-[(2e)-3-chloro-2-butenyl]-8-{(2e)-2-[1-(4-hydroxyphenyl)ethylidene]hydrazino}-1,3-dimethyl-3,7-dihydro-1h-purine-2,6-dione (C19H21ClN6O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C19H21ClN6O3/c1-11(20)9-10-26-15-16(24(3)19(29)25(4)17(15)28)21-18(26)23-22-12(2)13-5-7-14(27)8-6-13/h5-9,27H,10H2,1-4H3,(H,21,23)/b11-9+,22-12+

InChIKey

SEHZTPTUSRFRDN-XRWVUWAWSA-N

Compound name

7-[(E)-3-chlorobut-2-enyl]-8-[(2E)-2-[1-(4-hydroxyphenyl)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]+	417.14363	199.4
[M+Na]+	439.12557	211.1
[M-H]-	415.12907	203.8
[M+NH4]+	434.17017	208.3
[M+K]+	455.09951	204.0
[M+H-H2O]+	399.13361	189.7
[M+HCOO]-	461.13455	215.1
[M+CH3COO]-	475.15020	231.2
[M+Na-2H]-	437.11102	199.6
[M]+	416.13580	206.7
[M]-	416.13690	206.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.14363

199.4

[M+Na]+

439.12557

211.1

[M-H]-

415.12907

203.8

[M+NH4]+

434.17017

208.3

[M+K]+

455.09951

204.0

[M+H-H2O]+

399.13361

189.7

[M+HCOO]-

461.13455

215.1

[M+CH3COO]-

475.15020

231.2

[M+Na-2H]-

437.11102

199.6

[M]+

416.13580

206.7

[M]-

416.13690

206.7

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-hydroxyphenyl)ethylidene]hydrazino}-1,3-dimethyl-3,7-dihydro-1h-purine-2,6-dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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