PubChemLite - Acynonapyr (C24H26F6N2O3)

Structural Information

Molecular Formula

SMILES

CCCOC1=C(C=CC(=C1)C(F)(F)F)OC2C[C@H]3CCC[C@@H](C2)N3OC4=NC=C(C=C4)C(F)(F)F

InChI

InChI=1S/C24H26F6N2O3/c1-2-10-33-21-11-15(23(25,26)27)6-8-20(21)34-19-12-17-4-3-5-18(13-19)32(17)35-22-9-7-16(14-31-22)24(28,29)30/h6-9,11,14,17-19H,2-5,10,12-13H2,1H3/t17-,18+,19?

InChIKey

GIDAJLLAARKRMS-DFNIBXOVSA-N

Compound name

(1R,5S)-3-[2-propoxy-4-(trifluoromethyl)phenoxy]-9-[5-(trifluoromethyl)pyridin-2-yl]oxy-9-azabicyclo[3.3.1]nonane

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]+	505.19203	224.4
[M+Na]+	527.17397	229.7
[M-H]-	503.17747	221.5
[M+NH4]+	522.21857	229.2
[M+K]+	543.14791	223.0
[M+H-H2O]+	487.18201	207.7
[M+HCOO]-	549.18295	226.5
[M+CH3COO]-	563.19860	241.0
[M+Na-2H]-	525.15942	222.9
[M]+	504.18420	216.8
[M]-	504.18530	216.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.19203

224.4

[M+Na]+

527.17397

229.7

[M-H]-

503.17747

221.5

[M+NH4]+

522.21857

229.2

[M+K]+

543.14791

223.0

[M+H-H2O]+

487.18201

207.7

[M+HCOO]-

549.18295

226.5

[M+CH3COO]-

563.19860

241.0

[M+Na-2H]-

525.15942

222.9

[M]+

504.18420

216.8

[M]-

504.18530

216.8

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

Acynonapyr

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe