PubChemLite - Schembl5013190 (C19H18FN5O4S)

Structural Information

Molecular Formula

SMILES

CC1(C2=NC(=C(C(=O)N2CCO1)O)C(=O)NCC3=C(C=C(C=C3)F)C4=CSN=N4)C

InChI

InChI=1S/C19H18FN5O4S/c1-19(2)18-22-14(15(26)17(28)25(18)5-6-29-19)16(27)21-8-10-3-4-11(20)7-12(10)13-9-30-24-23-13/h3-4,7,9,26H,5-6,8H2,1-2H3,(H,21,27)

InChIKey

XBNFBNRVYGOFOX-UHFFFAOYSA-N

Compound name

N-[[4-fluoro-2-(thiadiazol-4-yl)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]+	432.11363	197.6
[M+Na]+	454.09557	207.8
[M-H]-	430.09907	202.3
[M+NH4]+	449.14017	205.1
[M+K]+	470.06951	202.6
[M+H-H2O]+	414.10361	187.5
[M+HCOO]-	476.10455	207.0
[M+CH3COO]-	490.12020	205.9
[M+Na-2H]-	452.08102	198.1
[M]+	431.10580	200.7
[M]-	431.10690	200.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

432.11363

197.6

[M+Na]+

454.09557

207.8

[M-H]-

430.09907

202.3

[M+NH4]+

449.14017

205.1

[M+K]+

470.06951

202.6

[M+H-H2O]+

414.10361

187.5

[M+HCOO]-

476.10455

207.0

[M+CH3COO]-

490.12020

205.9

[M+Na-2H]-

452.08102

198.1

[M]+

431.10580

200.7

[M]-

431.10690

200.7

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

Schembl5013190

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe