PubChemLite - Nsc670110 (C20H24F15N6O5P)

Structural Information

Molecular Formula

SMILES

CCC(C)(N/C(=N/C(C(F)(F)F)(C(F)(F)F)NC(=O)C)/NC1=NC(N=C(O1)C(F)(F)F)(C(F)(F)F)C(F)(F)F)P(=O)(OCC)OCC

InChI

InChI=1S/C20H24F15N6O5P/c1-6-13(5,47(43,44-7-2)45-8-3)39-11(40-15(17(24,25)26,18(27,28)29)37-9(4)42)36-12-41-16(19(30,31)32,20(33,34)35)38-10(46-12)14(21,22)23/h6-8H2,1-5H3,(H,37,42)(H2,36,39,40,41)

InChIKey

SJDKFYPJAFTDHU-UHFFFAOYSA-N

Compound name

N-[2-[(E)-[(2-diethoxyphosphorylbutan-2-ylamino)-[[4,4,6-tris(trifluoromethyl)-1,3,5-oxadiazin-2-yl]amino]methylidene]amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]acetamide

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]+	745.13788	213.6
[M+Na]+	767.11982	227.4
[M-H]-	743.12332	234.8
[M+NH4]+	762.16442	230.0
[M+K]+	783.09376	229.2
[M+H-H2O]+	727.12786	199.4
[M+HCOO]-	789.12880	233.0
[M+CH3COO]-	803.14445	281.2
[M+Na-2H]-	765.10527	209.2
[M]+	744.13005	206.8
[M]-	744.13115	206.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

745.13788

213.6

[M+Na]+

767.11982

227.4

[M-H]-

743.12332

234.8

[M+NH4]+

762.16442

230.0

[M+K]+

783.09376

229.2

[M+H-H2O]+

727.12786

199.4

[M+HCOO]-

789.12880

233.0

[M+CH3COO]-

803.14445

281.2

[M+Na-2H]-

765.10527

209.2

[M]+

744.13005

206.8

[M]-

744.13115

206.8

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

Nsc670110

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe