PubChemLite - 1-[dihydroxy(dioxo)[?]yl]-5-methyl-pyrimidine-2,4-dione (C12H14N2O9S)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)NC1=O)[C@H]2C(C34C(O2)COC3(CS(=O)(=O)O4)O)O

InChI

InChI=1S/C12H14N2O9S/c1-5-2-14(10(17)13-8(5)16)9-7(15)12-6(22-9)3-21-11(12,18)4-24(19,20)23-12/h2,6-7,9,15,18H,3-4H2,1H3,(H,13,16,17)/t6?,7?,9-,11?,12?/m1/s1

InChIKey

CWMQRZQLZUFQFS-MMHQEKSOSA-N

Compound name

1-[(10R)-5,11-dihydroxy-3,3-dioxo-2,6,9-trioxa-3lambda6-thiatricyclo[6.3.0.01,5]undecan-10-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]+	363.04928	164.4
[M+Na]+	385.03122	176.4
[M-H]-	361.03472	171.0
[M+NH4]+	380.07582	182.0
[M+K]+	401.00516	177.2
[M+H-H2O]+	345.03926	165.0
[M+HCOO]-	407.04020	173.9
[M+CH3COO]-	421.05585	176.7
[M+Na-2H]-	383.01667	168.8
[M]+	362.04145	172.2
[M]-	362.04255	172.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

363.04928

164.4

[M+Na]+

385.03122

176.4

[M-H]-

361.03472

171.0

[M+NH4]+

380.07582

182.0

[M+K]+

401.00516

177.2

[M+H-H2O]+

345.03926

165.0

[M+HCOO]-

407.04020

173.9

[M+CH3COO]-

421.05585

176.7

[M+Na-2H]-

383.01667

168.8

[M]+

362.04145

172.2

[M]-

362.04255

172.2

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

1-[dihydroxy(dioxo)[?]yl]-5-methyl-pyrimidine-2,4-dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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