PubChemLite - Schembl5016713 (C21H23FN6O4)

Structural Information

Molecular Formula

SMILES

CCC1(C2=NC(=C(C(=O)N2CCO1)O)C(=O)NCC3=C(C=C(C=C3)F)N4C=NC=N4)CC

InChI

InChI=1S/C21H23FN6O4/c1-3-21(4-2)20-26-16(17(29)19(31)27(20)7-8-32-21)18(30)24-10-13-5-6-14(22)9-15(13)28-12-23-11-25-28/h5-6,9,11-12,29H,3-4,7-8,10H2,1-2H3,(H,24,30)

InChIKey

ZFGUMKBFKVQRLF-UHFFFAOYSA-N

Compound name

9,9-diethyl-N-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-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]+	443.18376	206.0
[M+Na]+	465.16570	214.8
[M-H]-	441.16920	209.1
[M+NH4]+	460.21030	210.6
[M+K]+	481.13964	209.4
[M+H-H2O]+	425.17374	193.2
[M+HCOO]-	487.17468	217.5
[M+CH3COO]-	501.19033	213.0
[M+Na-2H]-	463.15115	206.6
[M]+	442.17593	207.4
[M]-	442.17703	207.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.18376

206.0

[M+Na]+

465.16570

214.8

[M-H]-

441.16920

209.1

[M+NH4]+

460.21030

210.6

[M+K]+

481.13964

209.4

[M+H-H2O]+

425.17374

193.2

[M+HCOO]-

487.17468

217.5

[M+CH3COO]-

501.19033

213.0

[M+Na-2H]-

463.15115

206.6

[M]+

442.17593

207.4

[M]-

442.17703

207.4

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

Schembl5016713

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe