PubChemLite - Bicyclopyrone (C19H20F3NO5)

Structural Information

Molecular Formula

SMILES

COCCOCC1=C(C=CC(=N1)C(F)(F)F)C(=C2C(=O)[C@@H]3CC[C@@H](C3)C2=O)O

InChI

InChI=1S/C19H20F3NO5/c1-27-6-7-28-9-13-12(4-5-14(23-13)19(20,21)22)18(26)15-16(24)10-2-3-11(8-10)17(15)25/h4-5,10-11,26H,2-3,6-9H2,1H3/t10-,11+

InChIKey

AIAYSXFWIUNXRC-PHIMTYICSA-N

Compound name

(1R,5S)-3-[hydroxy-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)pyridin-3-yl]methylidene]bicyclo[3.2.1]octane-2,4-dione

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]+	400.13664	191.0
[M+Na]+	422.11858	197.5
[M-H]-	398.12208	190.1
[M+NH4]+	417.16318	203.4
[M+K]+	438.09252	192.9
[M+H-H2O]+	382.12662	181.9
[M+HCOO]-	444.12756	200.9
[M+CH3COO]-	458.14321	219.4
[M+Na-2H]-	420.10403	188.8
[M]+	399.12881	188.8
[M]-	399.12991	188.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

400.13664

191.0

[M+Na]+

422.11858

197.5

[M-H]-

398.12208

190.1

[M+NH4]+

417.16318

203.4

[M+K]+

438.09252

192.9

[M+H-H2O]+

382.12662

181.9

[M+HCOO]-

444.12756

200.9

[M+CH3COO]-

458.14321

219.4

[M+Na-2H]-

420.10403

188.8

[M]+

399.12881

188.8

[M]-

399.12991

188.8

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

Bicyclopyrone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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