PubChemLite - 3h-1,2,4-triazole-3-thione, 2-b-d-glucopyranosyl-2,4-dihydro-5-(3-pyridinyl)- (C13H16N4O5S)

Structural Information

Molecular Formula

SMILES

C1=CC(=CN=C1)C2=NC(=S)N(N2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

InChI

InChI=1S/C13H16N4O5S/c18-5-7-8(19)9(20)10(21)12(22-7)17-13(23)15-11(16-17)6-2-1-3-14-4-6/h1-4,7-10,12,18-21H,5H2,(H,15,16,23)/t7-,8-,9+,10-,12-/m1/s1

InChIKey

XJIZXDLNDJBWMT-WSOSLHDDSA-N

Compound name

5-pyridin-3-yl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1H-1,2,4-triazole-3-thione

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]+	341.09142	176.8
[M+Na]+	363.07336	185.2
[M-H]-	339.07686	176.7
[M+NH4]+	358.11796	182.8
[M+K]+	379.04730	179.2
[M+H-H2O]+	323.08140	169.2
[M+HCOO]-	385.08234	182.1
[M+CH3COO]-	399.09799	184.4
[M+Na-2H]-	361.05881	173.7
[M]+	340.08359	174.4
[M]-	340.08469	174.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

341.09142

176.8

[M+Na]+

363.07336

185.2

[M-H]-

339.07686

176.7

[M+NH4]+

358.11796

182.8

[M+K]+

379.04730

179.2

[M+H-H2O]+

323.08140

169.2

[M+HCOO]-

385.08234

182.1

[M+CH3COO]-

399.09799

184.4

[M+Na-2H]-

361.05881

173.7

[M]+

340.08359

174.4

[M]-

340.08469

174.4

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

3h-1,2,4-triazole-3-thione, 2-b-d-glucopyranosyl-2,4-dihydro-5-(3-pyridinyl)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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