327100-95-8 (C22H21ClN6O2)

Structural Information

Molecular Formula

SMILES

C/C(=N\NC1=NC2=C(N1CCC3=CC=CC=C3)C(=O)NC(=O)N2C)/C4=CC=C(C=C4)Cl

InChI

InChI=1S/C22H21ClN6O2/c1-14(16-8-10-17(23)11-9-16)26-27-21-24-19-18(20(30)25-22(31)28(19)2)29(21)13-12-15-6-4-3-5-7-15/h3-11H,12-13H2,1-2H3,(H,24,27)(H,25,30,31)/b26-14+

InChIKey

RJHRRGJLNQHIHX-VULFUBBASA-N

Compound name

8-[(2E)-2-[1-(4-chlorophenyl)ethylidene]hydrazinyl]-3-methyl-7-(2-phenylethyl)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]+	437.148726	204.9
[M+Na]+	459.130668	215.7
[M-H]-	435.134174	211.6
[M+NH4]+	454.175273	212.1
[M+K]+	475.104608	206.7
[M+H-H2O]+	419.138710	192.9
[M+HCOO]-	481.139651	221.2
[M+CH3COO]-	495.155301	213.7
[M+Na-2H]-	457.116116	207.5
[M]+	436.14090142	210.2
[M]-	436.14199858	210.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

437.148726

204.9

[M+Na]+

459.130668

215.7

[M-H]-

435.134174

211.6

[M+NH4]+

454.175273

212.1

[M+K]+

475.104608

206.7

[M+H-H2O]+

419.138710

192.9

[M+HCOO]-

481.139651

221.2

[M+CH3COO]-

495.155301

213.7

[M+Na-2H]-

457.116116

207.5

[M]+

436.14090142

210.2

[M]-

436.14199858

210.2

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

327100-95-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe