PubChemLite - 5,6-dihydroxy-2-[3-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]-2-thienyl]pyrimidine-4-carboxylic acid (C17H19N3O5S)

Structural Information

Molecular Formula

SMILES

CC1(C(C1(C)C)C(=O)NC2=C(SC=C2)C3=NC(=C(C(=O)N3)O)C(=O)O)C

InChI

InChI=1S/C17H19N3O5S/c1-16(2)11(17(16,3)4)14(23)18-7-5-6-26-10(7)12-19-8(15(24)25)9(21)13(22)20-12/h5-6,11,21H,1-4H3,(H,18,23)(H,24,25)(H,19,20,22)

InChIKey

YIUFKYHXSJOSOQ-UHFFFAOYSA-N

Compound name

5-hydroxy-6-oxo-2-[3-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid

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]+	378.11183	177.6
[M+Na]+	400.09377	188.1
[M-H]-	376.09727	182.8
[M+NH4]+	395.13837	186.6
[M+K]+	416.06771	182.5
[M+H-H2O]+	360.10181	174.0
[M+HCOO]-	422.10275	189.8
[M+CH3COO]-	436.11840	214.6
[M+Na-2H]-	398.07922	177.2
[M]+	377.10400	184.5
[M]-	377.10510	184.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

378.11183

177.6

[M+Na]+

400.09377

188.1

[M-H]-

376.09727

182.8

[M+NH4]+

395.13837

186.6

[M+K]+

416.06771

182.5

[M+H-H2O]+

360.10181

174.0

[M+HCOO]-

422.10275

189.8

[M+CH3COO]-

436.11840

214.6

[M+Na-2H]-

398.07922

177.2

[M]+

377.10400

184.5

[M]-

377.10510

184.5

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

5,6-dihydroxy-2-[3-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]-2-thienyl]pyrimidine-4-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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