PubChemLite - Schembl13917422 (C20H20FN5O4S)

Structural Information

Molecular Formula

SMILES

CC1(C2=NC(=C(C(=O)N2CCO1)O)C(=O)NCC3=C(C=C(C=C3)F)NC4=NC=CS4)C

InChI

InChI=1S/C20H20FN5O4S/c1-20(2)18-25-14(15(27)17(29)26(18)6-7-30-20)16(28)23-10-11-3-4-12(21)9-13(11)24-19-22-5-8-31-19/h3-5,8-9,27H,6-7,10H2,1-2H3,(H,22,24)(H,23,28)

InChIKey

MCXLRYJXTQAJOP-UHFFFAOYSA-N

Compound name

N-[[4-fluoro-2-(1,3-thiazol-2-ylamino)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]+	446.12928	200.2
[M+Na]+	468.11122	208.9
[M-H]-	444.11472	205.8
[M+NH4]+	463.15582	208.1
[M+K]+	484.08516	203.9
[M+H-H2O]+	428.11926	190.3
[M+HCOO]-	490.12020	211.5
[M+CH3COO]-	504.13585	208.3
[M+Na-2H]-	466.09667	201.6
[M]+	445.12145	202.6
[M]-	445.12255	202.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

446.12928

200.2

[M+Na]+

468.11122

208.9

[M-H]-

444.11472

205.8

[M+NH4]+

463.15582

208.1

[M+K]+

484.08516

203.9

[M+H-H2O]+

428.11926

190.3

[M+HCOO]-

490.12020

211.5

[M+CH3COO]-

504.13585

208.3

[M+Na-2H]-

466.09667

201.6

[M]+

445.12145

202.6

[M]-

445.12255

202.6

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

Schembl13917422

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe