PubChemLite - Schembl13917417 (C18H20FN3O5S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C18H20FN3O5S/c1-18(2)17-21-13(14(23)16(25)22(17)6-7-27-18)15(24)20-9-10-4-5-11(19)8-12(10)28(3)26/h4-5,8,23H,6-7,9H2,1-3H3,(H,20,24)

InChIKey

DPPVPYVCPBDFER-UHFFFAOYSA-N

Compound name

N-[(4-fluoro-2-methylsulfinylphenyl)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]+	410.11806	190.7
[M+Na]+	432.10000	199.4
[M-H]-	408.10350	194.0
[M+NH4]+	427.14460	200.0
[M+K]+	448.07394	195.9
[M+H-H2O]+	392.10804	181.6
[M+HCOO]-	454.10898	199.8
[M+CH3COO]-	468.12463	223.8
[M+Na-2H]-	430.08545	191.8
[M]+	409.11023	194.1
[M]-	409.11133	194.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

410.11806

190.7

[M+Na]+

432.10000

199.4

[M-H]-

408.10350

194.0

[M+NH4]+

427.14460

200.0

[M+K]+

448.07394

195.9

[M+H-H2O]+

392.10804

181.6

[M+HCOO]-

454.10898

199.8

[M+CH3COO]-

468.12463

223.8

[M+Na-2H]-

430.08545

191.8

[M]+

409.11023

194.1

[M]-

409.11133

194.1

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

Schembl13917417

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe