PubChemLite - (2s)-6-[(2r,3r,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-oxo-2,3-dihydroimidazo[1,2-c]pyrimidine-2-carbonitrile (C12H14N4O5)

Structural Information

Molecular Formula

SMILES

C1[C@H](N=C2N1C(=O)N(C=C2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)C#N

InChI

InChI=1S/C12H14N4O5/c13-3-6-4-16-8(14-6)1-2-15(12(16)20)11-10(19)9(18)7(5-17)21-11/h1-2,6-7,9-11,17-19H,4-5H2/t6-,7-,9-,10-,11-/m1/s1

InChIKey

XBFJNUDVVPBQDS-JBSYKWBFSA-N

Compound name

(2S)-6-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-oxo-2,3-dihydroimidazo[1,2-c]pyrimidine-2-carbonitrile

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]+	295.10368	159.6
[M+Na]+	317.08562	169.4
[M-H]-	293.08912	159.2
[M+NH4]+	312.13022	170.7
[M+K]+	333.05956	165.3
[M+H-H2O]+	277.09366	145.9
[M+HCOO]-	339.09460	169.0
[M+CH3COO]-	353.11025	205.9
[M+Na-2H]-	315.07107	158.2
[M]+	294.09585	153.0
[M]-	294.09695	153.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

295.10368

159.6

[M+Na]+

317.08562

169.4

[M-H]-

293.08912

159.2

[M+NH4]+

312.13022

170.7

[M+K]+

333.05956

165.3

[M+H-H2O]+

277.09366

145.9

[M+HCOO]-

339.09460

169.0

[M+CH3COO]-

353.11025

205.9

[M+Na-2H]-

315.07107

158.2

[M]+

294.09585

153.0

[M]-

294.09695

153.0

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

(2s)-6-[(2r,3r,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-oxo-2,3-dihydroimidazo[1,2-c]pyrimidine-2-carbonitrile

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe