PubChemLite - Schembl4374809 (C19H15Cl2FN4O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C19H15Cl2FN4O2/c1-2-15-19(27)26-25-16(24-15)7-11-3-4-14(21)18(17(11)22)28-13-6-10(9-23)5-12(20)8-13/h3-6,8,15H,2,7H2,1H3,(H,24,25)(H,26,27)/t15-/m1/s1

InChIKey

PQKMYUSRZUUPLZ-OAHLLOKOSA-N

Compound name

3-chloro-5-[6-chloro-3-[[(5R)-5-ethyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-3-yl]methyl]-2-fluorophenoxy]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]+	421.06288	190.5
[M+Na]+	443.04482	202.0
[M-H]-	419.04832	189.9
[M+NH4]+	438.08942	195.8
[M+K]+	459.01876	191.6
[M+H-H2O]+	403.05286	173.7
[M+HCOO]-	465.05380	192.2
[M+CH3COO]-	479.06945	196.4
[M+Na-2H]-	441.03027	188.6
[M]+	420.05505	185.3
[M]-	420.05615	185.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

421.06288

190.5

[M+Na]+

443.04482

202.0

[M-H]-

419.04832

189.9

[M+NH4]+

438.08942

195.8

[M+K]+

459.01876

191.6

[M+H-H2O]+

403.05286

173.7

[M+HCOO]-

465.05380

192.2

[M+CH3COO]-

479.06945

196.4

[M+Na-2H]-

441.03027

188.6

[M]+

420.05505

185.3

[M]-

420.05615

185.3

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

Schembl4374809

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe