PubChemLite - Schembl13917334 (C18H19FN4O5)

Structural Information

Molecular Formula

SMILES

CC1C2=NC(=C(C(=O)N2CCO1)O)C(=O)NCC3=C(C=C(C=C3)F)C(=O)NC

InChI

InChI=1S/C18H19FN4O5/c1-9-15-22-13(14(24)18(27)23(15)5-6-28-9)17(26)21-8-10-3-4-11(19)7-12(10)16(25)20-2/h3-4,7,9,24H,5-6,8H2,1-2H3,(H,20,25)(H,21,26)

InChIKey

ANDZZFYELXPXJO-UHFFFAOYSA-N

Compound name

N-[[4-fluoro-2-(methylcarbamoyl)phenyl]methyl]-3-hydroxy-9-methyl-4-oxo-7,9-dihydro-6H-pyrimido[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]+	391.14122	191.5
[M+Na]+	413.12316	198.8
[M-H]-	389.12666	194.9
[M+NH4]+	408.16776	198.6
[M+K]+	429.09710	195.7
[M+H-H2O]+	373.13120	180.6
[M+HCOO]-	435.13214	206.5
[M+CH3COO]-	449.14779	225.6
[M+Na-2H]-	411.10861	192.9
[M]+	390.13339	191.4
[M]-	390.13449	191.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

391.14122

191.5

[M+Na]+

413.12316

198.8

[M-H]-

389.12666

194.9

[M+NH4]+

408.16776

198.6

[M+K]+

429.09710

195.7

[M+H-H2O]+

373.13120

180.6

[M+HCOO]-

435.13214

206.5

[M+CH3COO]-

449.14779

225.6

[M+Na-2H]-

411.10861

192.9

[M]+

390.13339

191.4

[M]-

390.13449

191.4

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

Schembl13917334

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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