PubChemLite - Pramiconazole (C35H39F2N7O4)

Structural Information

Molecular Formula

SMILES

CC(C)N1CCN(C1=O)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OC[C@H]5OC[C@](O5)(CN6C=NC=N6)C7=C(C=C(C=C7)F)F

InChI

InChI=1S/C35H39F2N7O4/c1-25(2)43-17-18-44(34(43)45)29-6-4-27(5-7-29)40-13-15-41(16-14-40)28-8-10-30(11-9-28)46-20-33-47-22-35(48-33,21-42-24-38-23-39-42)31-12-3-26(36)19-32(31)37/h3-12,19,23-25,33H,13-18,20-22H2,1-2H3/t33-,35+/m0/s1

InChIKey

AEKNYBWUEYNWMJ-QWOOXDRHSA-N

Compound name

1-[4-[4-[4-[[(2S,4R)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3-propan-2-ylimidazolidin-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]+	660.31044	245.8
[M+Na]+	682.29238	248.8
[M-H]-	658.29588	257.4
[M+NH4]+	677.33698	239.4
[M+K]+	698.26632	243.4
[M+H-H2O]+	642.30042	229.3
[M+HCOO]-	704.30136	248.0
[M+CH3COO]-	718.31701	247.7
[M+Na-2H]-	680.27783	230.5
[M]+	659.30261	242.1
[M]-	659.30371	242.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

660.31044

245.8

[M+Na]+

682.29238

248.8

[M-H]-

658.29588

257.4

[M+NH4]+

677.33698

239.4

[M+K]+

698.26632

243.4

[M+H-H2O]+

642.30042

229.3

[M+HCOO]-

704.30136

248.0

[M+CH3COO]-

718.31701

247.7

[M+Na-2H]-

680.27783

230.5

[M]+

659.30261

242.1

[M]-

659.30371

242.1

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

Pramiconazole

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe