PubChemLite - 3-[6-chloro-2-fluoro-3-[[(5r)-5-methyl-6-oxo-4,5-dihydro-1h-1,2,4-triazin-3-yl]methyl]phenoxy]-5-(difluoromethyl)benzonitrile (C19H14ClF3N4O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C19H14ClF3N4O2/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

YSXPWTMUYTUWHK-SECBINFHSA-N

Compound name

3-[6-chloro-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]+	423.08302	188.5
[M+Na]+	445.06496	199.2
[M-H]-	421.06846	185.9
[M+NH4]+	440.10956	192.9
[M+K]+	461.03890	189.4
[M+H-H2O]+	405.07300	169.6
[M+HCOO]-	467.07394	191.9
[M+CH3COO]-	481.08959	230.1
[M+Na-2H]-	443.05041	185.3
[M]+	422.07519	179.6
[M]-	422.07629	179.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

423.08302

188.5

[M+Na]+

445.06496

199.2

[M-H]-

421.06846

185.9

[M+NH4]+

440.10956

192.9

[M+K]+

461.03890

189.4

[M+H-H2O]+

405.07300

169.6

[M+HCOO]-

467.07394

191.9

[M+CH3COO]-

481.08959

230.1

[M+Na-2H]-

443.05041

185.3

[M]+

422.07519

179.6

[M]-

422.07629

179.6

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

3-[6-chloro-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