PubChemLite - Schembl13691679 (C17H17FN4O5)

Structural Information

Molecular Formula

SMILES

CNC(=O)C1=C(C=CC(=C1)F)CNC(=O)C2=C(C(=O)N3CCOCC3=N2)O

InChI

InChI=1S/C17H17FN4O5/c1-19-15(24)11-6-10(18)3-2-9(11)7-20-16(25)13-14(23)17(26)22-4-5-27-8-12(22)21-13/h2-3,6,23H,4-5,7-8H2,1H3,(H,19,24)(H,20,25)

InChIKey

FYBRBEPEIBJNJM-UHFFFAOYSA-N

Compound name

N-[[4-fluoro-2-(methylcarbamoyl)phenyl]methyl]-3-hydroxy-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]+	377.12558	185.9
[M+Na]+	399.10752	192.7
[M-H]-	375.11102	189.2
[M+NH4]+	394.15212	193.3
[M+K]+	415.08146	189.8
[M+H-H2O]+	359.11556	175.0
[M+HCOO]-	421.11650	201.4
[M+CH3COO]-	435.13215	221.3
[M+Na-2H]-	397.09297	188.6
[M]+	376.11775	185.0
[M]-	376.11885	185.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

377.12558

185.9

[M+Na]+

399.10752

192.7

[M-H]-

375.11102

189.2

[M+NH4]+

394.15212

193.3

[M+K]+

415.08146

189.8

[M+H-H2O]+

359.11556

175.0

[M+HCOO]-

421.11650

201.4

[M+CH3COO]-

435.13215

221.3

[M+Na-2H]-

397.09297

188.6

[M]+

376.11775

185.0

[M]-

376.11885

185.0

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

Schembl13691679

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe