PubChemLite - Schembl4374818 (C19H13ClFN5O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C19H13ClFN5O2/c1-10-19(27)26-25-16(24-10)7-13-2-3-15(20)18(17(13)21)28-14-5-11(8-22)4-12(6-14)9-23/h2-6,10H,7H2,1H3,(H,24,25)(H,26,27)/t10-/m1/s1

InChIKey

JMEZQVRIPRFGTQ-SNVBAGLBSA-N

Compound name

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

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]+	398.08148	185.3
[M+Na]+	420.06342	195.4
[M-H]-	396.06692	184.7
[M+NH4]+	415.10802	188.8
[M+K]+	436.03736	187.0
[M+H-H2O]+	380.07146	166.4
[M+HCOO]-	442.07240	187.5
[M+CH3COO]-	456.08805	188.6
[M+Na-2H]-	418.04887	182.7
[M]+	397.07365	175.4
[M]-	397.07475	175.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

398.08148

185.3

[M+Na]+

420.06342

195.4

[M-H]-

396.06692

184.7

[M+NH4]+

415.10802

188.8

[M+K]+

436.03736

187.0

[M+H-H2O]+

380.07146

166.4

[M+HCOO]-

442.07240

187.5

[M+CH3COO]-

456.08805

188.6

[M+Na-2H]-

418.04887

182.7

[M]+

397.07365

175.4

[M]-

397.07475

175.4

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

Schembl4374818

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe