PubChemLite - 3-chloro-5-[6-chloro-2-fluoro-3-[[6-oxo-5-(trifluoromethyl)-4,5-dihydro-1h-1,2,4-triazin-3-yl]methyl]phenoxy]benzonitrile (C18H10Cl2F4N4O2)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C(=C1CC2=NC(C(=O)NN2)C(F)(F)F)F)OC3=CC(=CC(=C3)C#N)Cl)Cl

InChI

InChI=1S/C18H10Cl2F4N4O2/c19-10-3-8(7-25)4-11(6-10)30-15-12(20)2-1-9(14(15)21)5-13-26-16(18(22,23)24)17(29)28-27-13/h1-4,6,16H,5H2,(H,26,27)(H,28,29)

InChIKey

UPDFONITUVXHBC-UHFFFAOYSA-N

Compound name

3-chloro-5-[6-chloro-2-fluoro-3-[[6-oxo-5-(trifluoromethyl)-2,5-dihydro-1H-1,2,4-triazin-3-yl]methyl]phenoxy]benzonitrile

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]+	461.01898	192.1
[M+Na]+	483.00092	204.0
[M-H]-	459.00442	188.2
[M+NH4]+	478.04552	195.8
[M+K]+	498.97486	193.6
[M+H-H2O]+	443.00896	173.4
[M+HCOO]-	505.00990	190.0
[M+CH3COO]-	519.02555	232.3
[M+Na-2H]-	480.98637	190.1
[M]+	460.01115	183.3
[M]-	460.01225	183.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.01898

192.1

[M+Na]+

483.00092

204.0

[M-H]-

459.00442

188.2

[M+NH4]+

478.04552

195.8

[M+K]+

498.97486

193.6

[M+H-H2O]+

443.00896

173.4

[M+HCOO]-

505.00990

190.0

[M+CH3COO]-

519.02555

232.3

[M+Na-2H]-

480.98637

190.1

[M]+

460.01115

183.3

[M]-

460.01225

183.3

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

3-chloro-5-[6-chloro-2-fluoro-3-[[6-oxo-5-(trifluoromethyl)-4,5-dihydro-1h-1,2,4-triazin-3-yl]methyl]phenoxy]benzonitrile

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe