PubChemLite - Difenoconazole sulfate conjugate (C19H17Cl2N3O7S)

Structural Information

Molecular Formula

SMILES

C1C(OC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)OC4=CC=C(C=C4)Cl)Cl)COS(=O)(=O)O

InChI

InChI=1S/C19H17Cl2N3O7S/c20-13-1-3-14(4-2-13)30-15-5-6-17(18(21)7-15)19(10-24-12-22-11-23-24)28-8-16(31-19)9-29-32(25,26)27/h1-7,11-12,16H,8-10H2,(H,25,26,27)

InChIKey

MNPXONFXPVMPGN-UHFFFAOYSA-N

Compound name

[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl hydrogen sulfate

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]+	502.02370	204.6
[M+Na]+	524.00564	214.0
[M-H]-	500.00914	214.8
[M+NH4]+	519.05024	211.2
[M+K]+	539.97958	212.2
[M+H-H2O]+	484.01368	197.7
[M+HCOO]-	546.01462	207.6
[M+CH3COO]-	560.03027	213.5
[M+Na-2H]-	521.99109	205.1
[M]+	501.01587	215.1
[M]-	501.01697	215.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

502.02370

204.6

[M+Na]+

524.00564

214.0

[M-H]-

500.00914

214.8

[M+NH4]+

519.05024

211.2

[M+K]+

539.97958

212.2

[M+H-H2O]+

484.01368

197.7

[M+HCOO]-

546.01462

207.6

[M+CH3COO]-

560.03027

213.5

[M+Na-2H]-

521.99109

205.1

[M]+

501.01587

215.1

[M]-

501.01697

215.1

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

Difenoconazole sulfate conjugate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe