PubChemLite - Schembl4322001 (C18H15ClFN5O3)

Structural Information

Molecular Formula

SMILES

CN1C(=NC=N1)C2=CN3CCN(C(=O)C3=C(C2=O)O)CC4=CC(=C(C=C4)F)Cl

InChI

InChI=1S/C18H15ClFN5O3/c1-23-17(21-9-22-23)11-8-24-4-5-25(18(28)14(24)16(27)15(11)26)7-10-2-3-13(20)12(19)6-10/h2-3,6,8-9,27H,4-5,7H2,1H3

InChIKey

HTYVLXXDPIRXQL-UHFFFAOYSA-N

Compound name

2-[(3-chloro-4-fluorophenyl)methyl]-9-hydroxy-7-(2-methyl-1,2,4-triazol-3-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione

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]+	404.09203	195.2
[M+Na]+	426.07397	207.9
[M-H]-	402.07747	198.0
[M+NH4]+	421.11857	202.5
[M+K]+	442.04791	199.3
[M+H-H2O]+	386.08201	183.0
[M+HCOO]-	448.08295	203.5
[M+CH3COO]-	462.09860	203.7
[M+Na-2H]-	424.05942	193.6
[M]+	403.08420	197.4
[M]-	403.08530	197.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

404.09203

195.2

[M+Na]+

426.07397

207.9

[M-H]-

402.07747

198.0

[M+NH4]+

421.11857

202.5

[M+K]+

442.04791

199.3

[M+H-H2O]+

386.08201

183.0

[M+HCOO]-

448.08295

203.5

[M+CH3COO]-

462.09860

203.7

[M+Na-2H]-

424.05942

193.6

[M]+

403.08420

197.4

[M]-

403.08530

197.4

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

Schembl4322001

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe