PubChemLite - Schembl5013891 (C18H19ClFN3O4)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=C(C=C1)Cl)CNC(=O)C2=C(C(=O)N3CCOC(C3=N2)(C)C)O)F

InChI

InChI=1S/C18H19ClFN3O4/c1-9-4-5-11(19)10(12(9)20)8-21-15(25)13-14(24)16(26)23-6-7-27-18(2,3)17(23)22-13/h4-5,24H,6-8H2,1-3H3,(H,21,25)

InChIKey

HEGRFITVMQHNFK-UHFFFAOYSA-N

Compound name

N-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-3-hydroxy-9,9-dimethyl-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]+	396.11208	189.7
[M+Na]+	418.09402	200.7
[M-H]-	394.09752	193.6
[M+NH4]+	413.13862	200.6
[M+K]+	434.06796	196.0
[M+H-H2O]+	378.10206	180.7
[M+HCOO]-	440.10300	199.9
[M+CH3COO]-	454.11865	222.4
[M+Na-2H]-	416.07947	191.7
[M]+	395.10425	193.3
[M]-	395.10535	193.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

396.11208

189.7

[M+Na]+

418.09402

200.7

[M-H]-

394.09752

193.6

[M+NH4]+

413.13862

200.6

[M+K]+

434.06796

196.0

[M+H-H2O]+

378.10206

180.7

[M+HCOO]-

440.10300

199.9

[M+CH3COO]-

454.11865

222.4

[M+Na-2H]-

416.07947

191.7

[M]+

395.10425

193.3

[M]-

395.10535

193.3

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

Schembl5013891

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe