PubChemLite - Schembl5013826 (C18H21FN4O6S)

Structural Information

Molecular Formula

SMILES

CC1(C2=NC(=C(C(=O)N2CCO1)O)C(=O)NCC3=C(C=C(C=C3)F)S(=O)(=O)NC)C

InChI

InChI=1S/C18H21FN4O6S/c1-18(2)17-22-13(14(24)16(26)23(17)6-7-29-18)15(25)21-9-10-4-5-11(19)8-12(10)30(27,28)20-3/h4-5,8,20,24H,6-7,9H2,1-3H3,(H,21,25)

InChIKey

PLWNJEHHXBQCHO-UHFFFAOYSA-N

Compound name

N-[[4-fluoro-2-(methylsulfamoyl)phenyl]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]+	441.12386	197.8
[M+Na]+	463.10580	205.8
[M-H]-	439.10930	200.9
[M+NH4]+	458.15040	205.2
[M+K]+	479.07974	202.6
[M+H-H2O]+	423.11384	188.7
[M+HCOO]-	485.11478	207.5
[M+CH3COO]-	499.13043	230.6
[M+Na-2H]-	461.09125	202.4
[M]+	440.11603	201.2
[M]-	440.11713	201.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.12386

197.8

[M+Na]+

463.10580

205.8

[M-H]-

439.10930

200.9

[M+NH4]+

458.15040

205.2

[M+K]+

479.07974

202.6

[M+H-H2O]+

423.11384

188.7

[M+HCOO]-

485.11478

207.5

[M+CH3COO]-

499.13043

230.6

[M+Na-2H]-

461.09125

202.4

[M]+

440.11603

201.2

[M]-

440.11713

201.2

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

Schembl5013826

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe