PubChemLite - Schembl13917525 (C21H21N3O4S)

Structural Information

Molecular Formula

SMILES

CC1(C2=NC(=C(C(=O)N2CCO1)O)C(=O)NCC3=CC=CC=C3C4=CSC=C4)C

InChI

InChI=1S/C21H21N3O4S/c1-21(2)20-23-16(17(25)19(27)24(20)8-9-28-21)18(26)22-11-13-5-3-4-6-15(13)14-7-10-29-12-14/h3-7,10,12,25H,8-9,11H2,1-2H3,(H,22,26)

InChIKey

AFVMLQJDQHJXPN-UHFFFAOYSA-N

Compound name

3-hydroxy-9,9-dimethyl-4-oxo-N-[(2-thiophen-3-ylphenyl)methyl]-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]+	412.13255	195.0
[M+Na]+	434.11449	203.5
[M-H]-	410.11799	203.0
[M+NH4]+	429.15909	205.9
[M+K]+	450.08843	199.0
[M+H-H2O]+	394.12253	186.6
[M+HCOO]-	456.12347	207.5
[M+CH3COO]-	470.13912	204.3
[M+Na-2H]-	432.09994	196.1
[M]+	411.12472	198.4
[M]-	411.12582	198.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

412.13255

195.0

[M+Na]+

434.11449

203.5

[M-H]-

410.11799

203.0

[M+NH4]+

429.15909

205.9

[M+K]+

450.08843

199.0

[M+H-H2O]+

394.12253

186.6

[M+HCOO]-

456.12347

207.5

[M+CH3COO]-

470.13912

204.3

[M+Na-2H]-

432.09994

196.1

[M]+

411.12472

198.4

[M]-

411.12582

198.4

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

Schembl13917525

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe