CID 461316

1-[(2r,5s)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]imidazole-4-carboxamide

Structural Information

Molecular Formula

C₈H₁₁N₃O₃S

SMILES

C1[C@H](O[C@H](S1)CO)N2C=C(N=C2)C(=O)N

InChI

InChI=1S/C8H11N3O3S/c9-8(13)5-1-11(4-10-5)6-3-15-7(2-12)14-6/h1,4,6-7,12H,2-3H2,(H2,9,13)/t6-,7+/m0/s1

InChIKey

JKLYNZCBWPPKIW-NKWVEPMBSA-N

Compound name

1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]imidazole-4-carboxamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 229.05211 Da
Monoisotopic Mass: -1.0
XlogP (predicted)

Profile

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]+	230.059386	148.2
[M+Na]+	252.041328	156.0
[M-H]-	228.044834	152.0
[M+NH4]+	247.085933	165.2
[M+K]+	268.015268	154.8
[M+H-H2O]+	212.049370	141.9
[M+HCOO]-	274.050311	163.6
[M+CH3COO]-	288.065961	184.5
[M+Na-2H]-	250.026776	146.8
[M]+	229.05156142	148.2
[M]-	229.05265858	148.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.