PubChemLite - Nsc100871 (C17H14F3N3O8)

Structural Information

Molecular Formula

SMILES

C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)C(F)(F)F)COC(=O)C3=CC=C(C=C3)[N+](=O)[O-])O

InChI

InChI=1S/C17H14F3N3O8/c18-17(19,20)10-6-22(16(27)21-14(10)25)13-5-11(24)12(31-13)7-30-15(26)8-1-3-9(4-2-8)23(28)29/h1-4,6,11-13,24H,5,7H2,(H,21,25,27)/t11-,12+,13+/m0/s1

InChIKey

PQYWNZDKESUMSN-YNEHKIRRSA-N

Compound name

[(2R,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl 4-nitrobenzoate

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]+	446.08058	191.2
[M+Na]+	468.06252	197.6
[M-H]-	444.06602	193.9
[M+NH4]+	463.10712	195.3
[M+K]+	484.03646	190.4
[M+H-H2O]+	428.07056	184.5
[M+HCOO]-	490.07150	203.8
[M+CH3COO]-	504.08715	215.6
[M+Na-2H]-	466.04797	193.7
[M]+	445.07275	187.2
[M]-	445.07385	187.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

446.08058

191.2

[M+Na]+

468.06252

197.6

[M-H]-

444.06602

193.9

[M+NH4]+

463.10712

195.3

[M+K]+

484.03646

190.4

[M+H-H2O]+

428.07056

184.5

[M+HCOO]-

490.07150

203.8

[M+CH3COO]-

504.08715

215.6

[M+Na-2H]-

466.04797

193.7

[M]+

445.07275

187.2

[M]-

445.07385

187.2

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

Nsc100871

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe