PubChemLite - Methacrone (C26H20N4O7S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)COC(=O)C3=CC=CC4=C3NC5=CC=CC=C5C4=O

InChI

InChI=1S/C26H20N4O7S/c1-15-13-22(29-37-15)30-38(34,35)17-11-9-16(10-12-17)27-23(31)14-36-26(33)20-7-4-6-19-24(20)28-21-8-3-2-5-18(21)25(19)32/h2-13H,14H2,1H3,(H,27,31)(H,28,32)(H,29,30)

InChIKey

ZVPFERAGNIFAPW-UHFFFAOYSA-N

Compound name

[2-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]-2-oxoethyl] 9-oxo-10H-acridine-4-carboxylate

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]+	533.11258	220.7
[M+Na]+	555.09452	227.8
[M-H]-	531.09802	229.9
[M+NH4]+	550.13912	224.1
[M+K]+	571.06846	224.2
[M+H-H2O]+	515.10256	211.2
[M+HCOO]-	577.10350	234.2
[M+CH3COO]-	591.11915	227.9
[M+Na-2H]-	553.07997	226.3
[M]+	532.10475	227.9
[M]-	532.10585	227.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.11258

220.7

[M+Na]+

555.09452

227.8

[M-H]-

531.09802

229.9

[M+NH4]+

550.13912

224.1

[M+K]+

571.06846

224.2

[M+H-H2O]+

515.10256

211.2

[M+HCOO]-

577.10350

234.2

[M+CH3COO]-

591.11915

227.9

[M+Na-2H]-

553.07997

226.3

[M]+

532.10475

227.9

[M]-

532.10585

227.9

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

Methacrone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe