PubChemLite - Embeconazole (C27H25F3N4O3S)

Structural Information

Molecular Formula

SMILES

C[C@H]([C@](CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)SC3COC(OC3)/C=C/C=C/C4=C(C=C(C=C4)C#N)F

InChI

InChI=1S/C27H25F3N4O3S/c1-18(27(35,15-34-17-32-16-33-34)23-9-8-21(28)11-25(23)30)38-22-13-36-26(37-14-22)5-3-2-4-20-7-6-19(12-31)10-24(20)29/h2-11,16-18,22,26,35H,13-15H2,1H3/b4-2+,5-3+/t18-,22?,26?,27-/m1/s1

InChIKey

XSRKBFUVSRRJDX-ILLAMVBCSA-N

Compound name

4-[(1E,3E)-4-[5-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanyl-1,3-dioxan-2-yl]buta-1,3-dienyl]-3-fluorobenzonitrile

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]+	543.16728	225.2
[M+Na]+	565.14922	234.3
[M+NH4]+	560.19382	224.2
[M+K]+	581.12316	224.8
[M-H]-	541.15272	219.1
[M+Na-2H]-	563.13467	224.8
[M]+	542.15945	224.2
[M]-	542.16055	224.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

543.16728

225.2

[M+Na]+

565.14922

234.3

[M+NH4]+

560.19382

224.2

[M+K]+

581.12316

224.8

[M-H]-

541.15272

219.1

[M+Na-2H]-

563.13467

224.8

[M]+

542.15945

224.2

[M]-

542.16055

224.2

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

Embeconazole

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe