PubChemLite - 3'-(4-no2imidazol-1-yl)-a-dt (C13H15N5O6)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)NC1=O)[C@@H]2C[C@@H]([C@H](O2)CO)N3C=C(N=C3)[N+](=O)[O-]

InChI

InChI=1S/C13H15N5O6/c1-7-3-17(13(21)15-12(7)20)11-2-8(9(5-19)24-11)16-4-10(14-6-16)18(22)23/h3-4,6,8-9,11,19H,2,5H2,1H3,(H,15,20,21)/t8-,9+,11-/m0/s1

InChIKey

XUKCCARSWOCHPT-NGZCFLSTSA-N

Compound name

1-[(2S,4S,5S)-5-(hydroxymethyl)-4-(4-nitroimidazol-1-yl)oxolan-2-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]+	338.10951	172.7
[M+Na]+	360.09145	180.5
[M-H]-	336.09495	177.4
[M+NH4]+	355.13605	180.7
[M+K]+	376.06539	173.2
[M+H-H2O]+	320.09949	168.3
[M+HCOO]-	382.10043	190.0
[M+CH3COO]-	396.11608	197.8
[M+Na-2H]-	358.07690	174.9
[M]+	337.10168	171.2
[M]-	337.10278	171.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

338.10951

172.7

[M+Na]+

360.09145

180.5

[M-H]-

336.09495

177.4

[M+NH4]+

355.13605

180.7

[M+K]+

376.06539

173.2

[M+H-H2O]+

320.09949

168.3

[M+HCOO]-

382.10043

190.0

[M+CH3COO]-

396.11608

197.8

[M+Na-2H]-

358.07690

174.9

[M]+

337.10168

171.2

[M]-

337.10278

171.2

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

3'-(4-no2imidazol-1-yl)-a-dt

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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