PubChemLite - Nsc676754 (C20H20F7N2O4P)

Structural Information

Molecular Formula

SMILES

CCOP(=O)(C(C1=CC=C(C=C1)F)N(C2=CC=CC(=C2)C(F)(F)F)C(=O)NC(F)(F)F)OCC

InChI

InChI=1S/C20H20F7N2O4P/c1-3-32-34(31,33-4-2)17(13-8-10-15(21)11-9-13)29(18(30)28-20(25,26)27)16-7-5-6-14(12-16)19(22,23)24/h5-12,17H,3-4H2,1-2H3,(H,28,30)

InChIKey

WWYZAZKNHAVKOS-UHFFFAOYSA-N

Compound name

1-[diethoxyphosphoryl-(4-fluorophenyl)methyl]-3-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]urea

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]+	517.11218	215.4
[M+Na]+	539.09412	220.2
[M-H]-	515.09762	212.8
[M+NH4]+	534.13872	221.5
[M+K]+	555.06806	217.7
[M+H-H2O]+	499.10216	198.5
[M+HCOO]-	561.10310	231.8
[M+CH3COO]-	575.11875	247.8
[M+Na-2H]-	537.07957	212.7
[M]+	516.10435	210.6
[M]-	516.10545	210.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.11218

215.4

[M+Na]+

539.09412

220.2

[M-H]-

515.09762

212.8

[M+NH4]+

534.13872

221.5

[M+K]+

555.06806

217.7

[M+H-H2O]+

499.10216

198.5

[M+HCOO]-

561.10310

231.8

[M+CH3COO]-

575.11875

247.8

[M+Na-2H]-

537.07957

212.7

[M]+

516.10435

210.6

[M]-

516.10545

210.6

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

Nsc676754

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe