PubChemLite - Schembl4320904 (C21H16ClFN4O4)

Structural Information

Molecular Formula

SMILES

C1CN(C(=O)C2=C(C(=O)C(=CN21)NC(=O)C3=CN=CC=C3)O)CC4=C(C(=CC=C4)Cl)F

InChI

InChI=1S/C21H16ClFN4O4/c22-14-5-1-3-13(16(14)23)10-27-8-7-26-11-15(18(28)19(29)17(26)21(27)31)25-20(30)12-4-2-6-24-9-12/h1-6,9,11,29H,7-8,10H2,(H,25,30)

InChIKey

VBDSOOWXDZLCRD-UHFFFAOYSA-N

Compound name

N-[2-[(3-chloro-2-fluorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-7-yl]pyridine-3-carboxamide

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]+	443.09168	201.7
[M+Na]+	465.07362	211.3
[M-H]-	441.07712	206.1
[M+NH4]+	460.11822	207.4
[M+K]+	481.04756	203.5
[M+H-H2O]+	425.08166	189.4
[M+HCOO]-	487.08260	211.5
[M+CH3COO]-	501.09825	209.3
[M+Na-2H]-	463.05907	202.8
[M]+	442.08385	202.4
[M]-	442.08495	202.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.09168

201.7

[M+Na]+

465.07362

211.3

[M-H]-

441.07712

206.1

[M+NH4]+

460.11822

207.4

[M+K]+

481.04756

203.5

[M+H-H2O]+

425.08166

189.4

[M+HCOO]-

487.08260

211.5

[M+CH3COO]-

501.09825

209.3

[M+Na-2H]-

463.05907

202.8

[M]+

442.08385

202.4

[M]-

442.08495

202.4

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

Schembl4320904

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe