PubChemLite - Brn 5678017 (C21H17N7O4S)

Structural Information

Molecular Formula

SMILES

CC1=C(N2C3=C(N=C2N1CC4=CC=CC=C4)N(C(=O)NC3=O)C)C=C5C(=O)NC(=S)NC5=O

InChI

InChI=1S/C21H17N7O4S/c1-10-13(8-12-16(29)23-19(33)24-17(12)30)28-14-15(26(2)21(32)25-18(14)31)22-20(28)27(10)9-11-6-4-3-5-7-11/h3-8H,9H2,1-2H3,(H,25,31,32)(H2,23,24,29,30,33)

InChIKey

WQBNVRLVECOKHE-UHFFFAOYSA-N

Compound name

6-benzyl-8-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-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]+	464.11354	216.1
[M+Na]+	486.09548	230.6
[M-H]-	462.09898	218.6
[M+NH4]+	481.14008	220.2
[M+K]+	502.06942	219.2
[M+H-H2O]+	446.10352	208.5
[M+HCOO]-	508.10446	222.2
[M+CH3COO]-	522.12011	222.9
[M+Na-2H]-	484.08093	210.2
[M]+	463.10571	219.1
[M]-	463.10681	219.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.11354

216.1

[M+Na]+

486.09548

230.6

[M-H]-

462.09898

218.6

[M+NH4]+

481.14008

220.2

[M+K]+

502.06942

219.2

[M+H-H2O]+

446.10352

208.5

[M+HCOO]-

508.10446

222.2

[M+CH3COO]-

522.12011

222.9

[M+Na-2H]-

484.08093

210.2

[M]+

463.10571

219.1

[M]-

463.10681

219.1

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

Brn 5678017

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe