PubChemLite - 474005-43-1 (C20H18ClF3N2O5)

Structural Information

Molecular Formula

SMILES

CCOC1=C(C=CC(=C1)C2C(C(NC(=O)N2)(C(F)(F)F)O)C(=O)C3=CC=C(C=C3)Cl)O

InChI

InChI=1S/C20H18ClF3N2O5/c1-2-31-14-9-11(5-8-13(14)27)16-15(17(28)10-3-6-12(21)7-4-10)19(30,20(22,23)24)26-18(29)25-16/h3-9,15-16,27,30H,2H2,1H3,(H2,25,26,29)

InChIKey

GVRCKTDQJDJBPP-UHFFFAOYSA-N

Compound name

5-(4-chlorobenzoyl)-6-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-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]+	459.09291	200.0
[M+Na]+	481.07485	207.8
[M-H]-	457.07835	198.3
[M+NH4]+	476.11945	206.0
[M+K]+	497.04879	200.3
[M+H-H2O]+	441.08289	189.8
[M+HCOO]-	503.08383	201.8
[M+CH3COO]-	517.09948	221.7
[M+Na-2H]-	479.06030	198.3
[M]+	458.08508	194.8
[M]-	458.08618	194.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.09291

200.0

[M+Na]+

481.07485

207.8

[M-H]-

457.07835

198.3

[M+NH4]+

476.11945

206.0

[M+K]+

497.04879

200.3

[M+H-H2O]+

441.08289

189.8

[M+HCOO]-

503.08383

201.8

[M+CH3COO]-

517.09948

221.7

[M+Na-2H]-

479.06030

198.3

[M]+

458.08508

194.8

[M]-

458.08618

194.8

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

474005-43-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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