PubChemLite - 328553-62-4 (C10H16N4O5S)

Structural Information

Molecular Formula

SMILES

CSC1=NC(=C(C(=O)N1)NC2[C@@H]([C@H]([C@@H](CO2)O)O)O)N

InChI

InChI=1S/C10H16N4O5S/c1-20-10-13-7(11)4(8(18)14-10)12-9-6(17)5(16)3(15)2-19-9/h3,5-6,9,12,15-17H,2H2,1H3,(H3,11,13,14,18)/t3-,5+,6-,9?/m1/s1

InChIKey

OCQWYRXWMJONHG-CWKJFMEPSA-N

Compound name

4-amino-2-methylsulfanyl-5-[[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]amino]-1H-pyrimidin-6-one

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]+	305.09142	167.1
[M+Na]+	327.07336	173.8
[M-H]-	303.07686	166.5
[M+NH4]+	322.11796	175.3
[M+K]+	343.04730	169.2
[M+H-H2O]+	287.08140	159.4
[M+HCOO]-	349.08234	176.2
[M+CH3COO]-	363.09799	199.4
[M+Na-2H]-	325.05881	166.7
[M]+	304.08359	163.5
[M]-	304.08469	163.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

305.09142

167.1

[M+Na]+

327.07336

173.8

[M-H]-

303.07686

166.5

[M+NH4]+

322.11796

175.3

[M+K]+

343.04730

169.2

[M+H-H2O]+

287.08140

159.4

[M+HCOO]-

349.08234

176.2

[M+CH3COO]-

363.09799

199.4

[M+Na-2H]-

325.05881

166.7

[M]+

304.08359

163.5

[M]-

304.08469

163.5

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

328553-62-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe