PubChemLite - Chembl71827 (C10H14N2O5S)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)NC1=O)[C@@H]2[C@H]([C@@H]([C@H](S2)CO)O)O

InChI

InChI=1S/C10H14N2O5S/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7+,9+/m1/s1

InChIKey

CKHFVQVATAWGSH-JAKMQLQISA-N

Compound name

1-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methylpyrimidine-2,4-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]+	275.06963	157.8
[M+Na]+	297.05157	167.5
[M-H]-	273.05507	157.9
[M+NH4]+	292.09617	171.6
[M+K]+	313.02551	162.2
[M+H-H2O]+	257.05961	152.2
[M+HCOO]-	319.06055	168.9
[M+CH3COO]-	333.07620	186.9
[M+Na-2H]-	295.03702	154.9
[M]+	274.06180	157.6
[M]-	274.06290	157.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

275.06963

157.8

[M+Na]+

297.05157

167.5

[M-H]-

273.05507

157.9

[M+NH4]+

292.09617

171.6

[M+K]+

313.02551

162.2

[M+H-H2O]+

257.05961

152.2

[M+HCOO]-

319.06055

168.9

[M+CH3COO]-

333.07620

186.9

[M+Na-2H]-

295.03702

154.9

[M]+

274.06180

157.6

[M]-

274.06290

157.6

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

Chembl71827

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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