PubChemLite - Nsc686352 (C15H11F5N2O6)

Structural Information

Molecular Formula

SMILES

C1=CN(C(=O)N=C1OC2=C(C(=C(C(=C2F)F)F)F)F)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O

InChI

InChI=1S/C15H11F5N2O6/c16-6-7(17)9(19)13(10(20)8(6)18)28-5-1-2-22(15(26)21-5)14-12(25)11(24)4(3-23)27-14/h1-2,4,11-12,14,23-25H,3H2/t4-,11-,12-,14-/m1/s1

InChIKey

SJYHJXZPLFBDGQ-WUGGENAPSA-N

Compound name

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(2,3,4,5,6-pentafluorophenoxy)pyrimidin-2-one

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]+	411.06102	186.2
[M+Na]+	433.04296	198.8
[M-H]-	409.04646	186.1
[M+NH4]+	428.08756	193.4
[M+K]+	449.01690	193.7
[M+H-H2O]+	393.05100	174.1
[M+HCOO]-	455.05194	197.0
[M+CH3COO]-	469.06759	218.9
[M+Na-2H]-	431.02841	181.0
[M]+	410.05319	183.8
[M]-	410.05429	183.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

411.06102

186.2

[M+Na]+

433.04296

198.8

[M-H]-

409.04646

186.1

[M+NH4]+

428.08756

193.4

[M+K]+

449.01690

193.7

[M+H-H2O]+

393.05100

174.1

[M+HCOO]-

455.05194

197.0

[M+CH3COO]-

469.06759

218.9

[M+Na-2H]-

431.02841

181.0

[M]+

410.05319

183.8

[M]-

410.05429

183.8

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

Nsc686352

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe