PubChemLite - 3-(difluoromethyl)-5-[2-fluoro-6-methyl-3-[[(5r)-5-methyl-6-oxo-4,5-dihydro-1h-1,2,4-triazin-3-yl]methyl]phenoxy]benzonitrile (C20H17F3N4O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H17F3N4O2/c1-10-3-4-13(8-16-25-11(2)20(28)27-26-16)17(21)18(10)29-15-6-12(9-24)5-14(7-15)19(22)23/h3-7,11,19H,8H2,1-2H3,(H,25,26)(H,27,28)/t11-/m1/s1

InChIKey

FDEGOUUGHRSATL-LLVKDONJSA-N

Compound name

3-(difluoromethyl)-5-[2-fluoro-6-methyl-3-[[(5R)-5-methyl-6-oxo-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]+	403.13765	189.5
[M+Na]+	425.11959	199.0
[M-H]-	401.12309	187.0
[M+NH4]+	420.16419	193.7
[M+K]+	441.09353	190.3
[M+H-H2O]+	385.12763	170.0
[M+HCOO]-	447.12857	196.5
[M+CH3COO]-	461.14422	229.7
[M+Na-2H]-	423.10504	186.0
[M]+	402.12982	178.7
[M]-	402.13092	178.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

403.13765

189.5

[M+Na]+

425.11959

199.0

[M-H]-

401.12309

187.0

[M+NH4]+

420.16419

193.7

[M+K]+

441.09353

190.3

[M+H-H2O]+

385.12763

170.0

[M+HCOO]-

447.12857

196.5

[M+CH3COO]-

461.14422

229.7

[M+Na-2H]-

423.10504

186.0

[M]+

402.12982

178.7

[M]-

402.13092

178.7

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

3-(difluoromethyl)-5-[2-fluoro-6-methyl-3-[[(5r)-5-methyl-6-oxo-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