PubChemLite - Chembl512473 (C18H13Cl2FN4O2)

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)Cl)F

InChI

InChI=1S/C18H13Cl2FN4O2/c1-9-18(26)25-24-15(23-9)6-11-2-3-14(20)17(16(11)21)27-13-5-10(8-22)4-12(19)7-13/h2-5,7,9H,6H2,1H3,(H,23,24)(H,25,26)/t9-/m1/s1

InChIKey

CWOVOFQEPFPMGJ-SECBINFHSA-N

Compound name

3-chloro-5-[6-chloro-2-fluoro-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]+	407.04723	186.9
[M+Na]+	429.02917	198.8
[M-H]-	405.03267	186.4
[M+NH4]+	424.07377	192.7
[M+K]+	445.00311	188.6
[M+H-H2O]+	389.03721	170.3
[M+HCOO]-	451.03815	188.9
[M+CH3COO]-	465.05380	193.2
[M+Na-2H]-	427.01462	185.5
[M]+	406.03940	181.4
[M]-	406.04050	181.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

407.04723

186.9

[M+Na]+

429.02917

198.8

[M-H]-

405.03267

186.4

[M+NH4]+

424.07377

192.7

[M+K]+

445.00311

188.6

[M+H-H2O]+

389.03721

170.3

[M+HCOO]-

451.03815

188.9

[M+CH3COO]-

465.05380

193.2

[M+Na-2H]-

427.01462

185.5

[M]+

406.03940

181.4

[M]-

406.04050

181.4

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

Chembl512473

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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