PubChemLite - Schembl13917560 (C18H20FN3O6S)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)CCC1C2=NC(=C(C(=O)N2CCO1)O)C(=O)NCC3=CC=C(C=C3)F

InChI

InChI=1S/C18H20FN3O6S/c1-29(26,27)9-6-13-16-21-14(15(23)18(25)22(16)7-8-28-13)17(24)20-10-11-2-4-12(19)5-3-11/h2-5,13,23H,6-10H2,1H3,(H,20,24)

InChIKey

RBMQMSZNCOXISY-UHFFFAOYSA-N

Compound name

N-[(4-fluorophenyl)methyl]-3-hydroxy-9-(2-methylsulfonylethyl)-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]+	426.11296	195.2
[M+Na]+	448.09490	202.5
[M-H]-	424.09840	198.0
[M+NH4]+	443.13950	201.4
[M+K]+	464.06884	198.6
[M+H-H2O]+	408.10294	185.4
[M+HCOO]-	470.10388	204.2
[M+CH3COO]-	484.11953	224.2
[M+Na-2H]-	446.08035	197.7
[M]+	425.10513	198.3
[M]-	425.10623	198.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

426.11296

195.2

[M+Na]+

448.09490

202.5

[M-H]-

424.09840

198.0

[M+NH4]+

443.13950

201.4

[M+K]+

464.06884

198.6

[M+H-H2O]+

408.10294

185.4

[M+HCOO]-

470.10388

204.2

[M+CH3COO]-

484.11953

224.2

[M+Na-2H]-

446.08035

197.7

[M]+

425.10513

198.3

[M]-

425.10623

198.3

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

Schembl13917560

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe