PubChemLite - Nsc656911 (C20H19ClFN3O8)

Structural Information

Molecular Formula

SMILES

CC(=O)OC1C2C(COC(N2OC(=O)C)C3=C(C=CC=C3Cl)F)OC1N4C=CC(=O)NC4=O

InChI

InChI=1S/C20H19ClFN3O8/c1-9(26)31-17-16-13(32-19(17)24-7-6-14(28)23-20(24)29)8-30-18(25(16)33-10(2)27)15-11(21)4-3-5-12(15)22/h3-7,13,16-19H,8H2,1-2H3,(H,23,28,29)

InChIKey

VSAGSXPEJWKGOS-UHFFFAOYSA-N

Compound name

[1-acetyloxy-2-(2-chloro-6-fluorophenyl)-6-(2,4-dioxopyrimidin-1-yl)-2,4,4a,6,7,7a-hexahydrofuro[3,2-d][1,3]oxazin-7-yl] acetate

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]+	484.09175	206.3
[M+Na]+	506.07369	215.3
[M-H]-	482.07719	212.7
[M+NH4]+	501.11829	209.9
[M+K]+	522.04763	213.2
[M+H-H2O]+	466.08173	196.3
[M+HCOO]-	528.08267	211.5
[M+CH3COO]-	542.09832	233.6
[M+Na-2H]-	504.05914	202.3
[M]+	483.08392	211.5
[M]-	483.08502	211.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.09175

206.3

[M+Na]+

506.07369

215.3

[M-H]-

482.07719

212.7

[M+NH4]+

501.11829

209.9

[M+K]+

522.04763

213.2

[M+H-H2O]+

466.08173

196.3

[M+HCOO]-

528.08267

211.5

[M+CH3COO]-

542.09832

233.6

[M+Na-2H]-

504.05914

202.3

[M]+

483.08392

211.5

[M]-

483.08502

211.5

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

Nsc656911

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe