PubChemLite - 3-[6-bromo-2-fluoro-3-[[(5r)-5-methyl-6-oxo-4,5-dihydro-1h-1,2,4-triazin-3-yl]methyl]phenoxy]-5-(difluoromethyl)benzonitrile (C19H14BrF3N4O2)

Structural Information

Molecular Formula

SMILES

C[C@@H]1C(=O)NNC(=N1)CC2=C(C(=C(C=C2)Br)OC3=CC(=CC(=C3)C(F)F)C#N)F

InChI

InChI=1S/C19H14BrF3N4O2/c1-9-19(28)27-26-15(25-9)7-11-2-3-14(20)17(16(11)21)29-13-5-10(8-24)4-12(6-13)18(22)23/h2-6,9,18H,7H2,1H3,(H,25,26)(H,27,28)/t9-/m1/s1

InChIKey

VJQQZOTVSRJSHB-SECBINFHSA-N

Compound name

3-[6-bromo-2-fluoro-3-[[(5R)-5-methyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-3-yl]methyl]phenoxy]-5-(difluoromethyl)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]+	467.03248	192.3
[M+Na]+	489.01442	204.2
[M-H]-	465.01792	191.2
[M+NH4]+	484.05902	197.9
[M+K]+	504.98836	188.5
[M+H-H2O]+	449.02246	179.4
[M+HCOO]-	511.02340	200.1
[M+CH3COO]-	525.03905	233.2
[M+Na-2H]-	486.99987	190.2
[M]+	466.02465	198.3
[M]-	466.02575	198.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.03248

192.3

[M+Na]+

489.01442

204.2

[M-H]-

465.01792

191.2

[M+NH4]+

484.05902

197.9

[M+K]+

504.98836

188.5

[M+H-H2O]+

449.02246

179.4

[M+HCOO]-

511.02340

200.1

[M+CH3COO]-

525.03905

233.2

[M+Na-2H]-

486.99987

190.2

[M]+

466.02465

198.3

[M]-

466.02575

198.3

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe