PubChemLite - 5,6-dihydroxy-2-(4-{[(2-(1,2,4-triazolyl)ethyl)amino]carbonylamino}(3-thienyl))pyrimidine-4-carboxylic acid (C14H13N7O5S)

Structural Information

Molecular Formula

SMILES

C1=C(C(=CS1)NC(=O)NCCN2C=NC=N2)C3=NC(=C(C(=O)N3)O)C(=O)O

InChI

InChI=1S/C14H13N7O5S/c22-10-9(13(24)25)19-11(20-12(10)23)7-3-27-4-8(7)18-14(26)16-1-2-21-6-15-5-17-21/h3-6,22H,1-2H2,(H,24,25)(H2,16,18,26)(H,19,20,23)

InChIKey

FSYVSIPUVGRPSC-UHFFFAOYSA-N

Compound name

5-hydroxy-6-oxo-2-[4-[2-(1,2,4-triazol-1-yl)ethylcarbamoylamino]thiophen-3-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]+	392.07718	182.3
[M+Na]+	414.05912	190.8
[M-H]-	390.06262	185.1
[M+NH4]+	409.10372	188.5
[M+K]+	430.03306	185.4
[M+H-H2O]+	374.06716	173.7
[M+HCOO]-	436.06810	196.9
[M+CH3COO]-	450.08375	213.0
[M+Na-2H]-	412.04457	182.1
[M]+	391.06935	185.1
[M]-	391.07045	185.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

392.07718

182.3

[M+Na]+

414.05912

190.8

[M-H]-

390.06262

185.1

[M+NH4]+

409.10372

188.5

[M+K]+

430.03306

185.4

[M+H-H2O]+

374.06716

173.7

[M+HCOO]-

436.06810

196.9

[M+CH3COO]-

450.08375

213.0

[M+Na-2H]-

412.04457

182.1

[M]+

391.06935

185.1

[M]-

391.07045

185.1

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-(4-{[(2-(1,2,4-triazolyl)ethyl)amino]carbonylamino}(3-thienyl))pyrimidine-4-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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