PubChemLite - Schembl13917242 (C18H20FN3O4S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C18H20FN3O4S/c1-18(2)17-21-13(14(23)16(25)22(17)6-7-26-18)15(24)20-9-10-4-5-11(19)8-12(10)27-3/h4-5,8,23H,6-7,9H2,1-3H3,(H,20,24)

InChIKey

JYPBEQLOELEWSA-UHFFFAOYSA-N

Compound name

N-[(4-fluoro-2-methylsulfanylphenyl)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]+	394.12312	188.9
[M+Na]+	416.10506	198.0
[M-H]-	392.10856	192.1
[M+NH4]+	411.14966	199.1
[M+K]+	432.07900	193.7
[M+H-H2O]+	376.11310	179.6
[M+HCOO]-	438.11404	198.7
[M+CH3COO]-	452.12969	221.0
[M+Na-2H]-	414.09051	190.5
[M]+	393.11529	192.1
[M]-	393.11639	192.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

394.12312

188.9

[M+Na]+

416.10506

198.0

[M-H]-

392.10856

192.1

[M+NH4]+

411.14966

199.1

[M+K]+

432.07900

193.7

[M+H-H2O]+

376.11310

179.6

[M+HCOO]-

438.11404

198.7

[M+CH3COO]-

452.12969

221.0

[M+Na-2H]-

414.09051

190.5

[M]+

393.11529

192.1

[M]-

393.11639

192.1

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

Schembl13917242

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe