PubChemLite - Butyl 2-[2-(1-butoxy-1-oxopropan-2-yl)-4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy]propanoate (C26H32F3NO6)

Structural Information

Molecular Formula

SMILES

CCCCOC(=O)C(C)C1=C(C=CC(=C1)OC2=NC=C(C=C2)C(F)(F)F)OC(C)C(=O)OCCCC

InChI

InChI=1S/C26H32F3NO6/c1-5-7-13-33-24(31)17(3)21-15-20(36-23-12-9-19(16-30-23)26(27,28)29)10-11-22(21)35-18(4)25(32)34-14-8-6-2/h9-12,15-18H,5-8,13-14H2,1-4H3

InChIKey

CVADIWASSNNXHX-UHFFFAOYSA-N

Compound name

butyl 2-[2-(1-butoxy-1-oxopropan-2-yl)oxy-5-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]propanoate

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]+	512.22545	222.3
[M+Na]+	534.20739	225.7
[M-H]-	510.21089	222.5
[M+NH4]+	529.25199	226.8
[M+K]+	550.18133	223.2
[M+H-H2O]+	494.21543	209.5
[M+HCOO]-	556.21637	233.9
[M+CH3COO]-	570.23202	243.8
[M+Na-2H]-	532.19284	217.1
[M]+	511.21762	227.7
[M]-	511.21872	227.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

512.22545

222.3

[M+Na]+

534.20739

225.7

[M-H]-

510.21089

222.5

[M+NH4]+

529.25199

226.8

[M+K]+

550.18133

223.2

[M+H-H2O]+

494.21543

209.5

[M+HCOO]-

556.21637

233.9

[M+CH3COO]-

570.23202

243.8

[M+Na-2H]-

532.19284

217.1

[M]+

511.21762

227.7

[M]-

511.21872

227.7

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

Butyl 2-[2-(1-butoxy-1-oxopropan-2-yl)-4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy]propanoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe