PubChemLite - Schembl4636090 (C19H15Cl2FN4O2)

Structural Information

Molecular Formula

SMILES

CC1(C(=O)NNC(=N1)CC2=C(C(=C(C=C2)Cl)OC3=CC(=CC(=C3)C#N)Cl)F)C

InChI

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

InChIKey

UXTOMMAOEZFRGP-UHFFFAOYSA-N

Compound name

3-chloro-5-[6-chloro-3-[(5,5-dimethyl-6-oxo-1,2-dihydro-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	189.3
[M+Na]+	443.04482	201.9
[M-H]-	419.04832	189.2
[M+NH4]+	438.08942	196.5
[M+K]+	459.01876	191.4
[M+H-H2O]+	403.05286	173.1
[M+HCOO]-	465.05380	191.2
[M+CH3COO]-	479.06945	195.7
[M+Na-2H]-	441.03027	188.6
[M]+	420.05505	184.4
[M]-	420.05615	184.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

421.06288

189.3

[M+Na]+

443.04482

201.9

[M-H]-

419.04832

189.2

[M+NH4]+

438.08942

196.5

[M+K]+

459.01876

191.4

[M+H-H2O]+

403.05286

173.1

[M+HCOO]-

465.05380

191.2

[M+CH3COO]-

479.06945

195.7

[M+Na-2H]-

441.03027

188.6

[M]+

420.05505

184.4

[M]-

420.05615

184.4

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

Schembl4636090

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe