PubChemLite - 4-methylbenzaldehyde {7-[(2z)-3-chloro-2-butenyl]-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1h-purin-8-yl}hydrazone (C19H21ClN6O2)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)/C=N/NC2=NC3=C(N2C/C=C(/C)\Cl)C(=O)N(C(=O)N3C)C

InChI

InChI=1S/C19H21ClN6O2/c1-12-5-7-14(8-6-12)11-21-23-18-22-16-15(26(18)10-9-13(2)20)17(27)25(4)19(28)24(16)3/h5-9,11H,10H2,1-4H3,(H,22,23)/b13-9-,21-11+

InChIKey

FNPGJTPHYBABOM-DJIYKLJVSA-N

Compound name

7-[(Z)-3-chlorobut-2-enyl]-1,3-dimethyl-8-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]purine-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]+	401.14873	197.8
[M+Na]+	423.13067	210.7
[M-H]-	399.13417	203.2
[M+NH4]+	418.17527	208.2
[M+K]+	439.10461	202.8
[M+H-H2O]+	383.13871	187.5
[M+HCOO]-	445.13965	215.7
[M+CH3COO]-	459.15530	230.2
[M+Na-2H]-	421.11612	199.1
[M]+	400.14090	206.0
[M]-	400.14200	206.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.14873

197.8

[M+Na]+

423.13067

210.7

[M-H]-

399.13417

203.2

[M+NH4]+

418.17527

208.2

[M+K]+

439.10461

202.8

[M+H-H2O]+

383.13871

187.5

[M+HCOO]-

445.13965

215.7

[M+CH3COO]-

459.15530

230.2

[M+Na-2H]-

421.11612

199.1

[M]+

400.14090

206.0

[M]-

400.14200

206.0

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

4-methylbenzaldehyde {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