PubChemLite - Acrinathrin (C26H21F6NO5)

Structural Information

Molecular Formula

SMILES

CC1([C@H]([C@H]1C(=O)O[C@H](C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)/C=C\C(=O)OC(C(F)(F)F)C(F)(F)F)C

InChI

InChI=1S/C26H21F6NO5/c1-24(2)18(11-12-20(34)38-23(25(27,28)29)26(30,31)32)21(24)22(35)37-19(14-33)15-7-6-10-17(13-15)36-16-8-4-3-5-9-16/h3-13,18-19,21,23H,1-2H3/b12-11-/t18-,19+,21-/m0/s1

InChIKey

YLFSVIMMRPNPFK-WEQBUNFVSA-N

Compound name

[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3S)-3-[(Z)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate

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]+	542.13968	206.8
[M+Na]+	564.12162	219.2
[M-H]-	540.12512	209.0
[M+NH4]+	559.16622	210.1
[M+K]+	580.09556	210.9
[M+H-H2O]+	524.12966	191.9
[M+HCOO]-	586.13060	215.3
[M+CH3COO]-	600.14625	250.2
[M+Na-2H]-	562.10707	205.2
[M]+	541.13185	203.4
[M]-	541.13295	203.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

542.13968

206.8

[M+Na]+

564.12162

219.2

[M-H]-

540.12512

209.0

[M+NH4]+

559.16622

210.1

[M+K]+

580.09556

210.9

[M+H-H2O]+

524.12966

191.9

[M+HCOO]-

586.13060

215.3

[M+CH3COO]-

600.14625

250.2

[M+Na-2H]-

562.10707

205.2

[M]+

541.13185

203.4

[M]-

541.13295

203.4

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

Acrinathrin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe