Dantrolene (C14H10N4O5)

Structural Information

Molecular Formula

C₁₄H₁₀N₄O₅

SMILES

C1C(=O)NC(=O)N1/N=C/C2=CC=C(O2)C3=CC=C(C=C3)[N+](=O)[O-]

InChI

InChI=1S/C14H10N4O5/c19-13-8-17(14(20)16-13)15-7-11-5-6-12(23-11)9-1-3-10(4-2-9)18(21)22/h1-7H,8H2,(H,16,19,20)/b15-7+

InChIKey

OZOMQRBLCMDCEG-VIZOYTHASA-N

Compound name

1-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]imidazolidine-2,4-dione

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]+	315.072396	167.8
[M+Na]+	337.054338	174.2
[M-H]-	313.057844	176.7
[M+NH4]+	332.098943	180.0
[M+K]+	353.028278	167.5
[M+H-H2O]+	297.062380	163.6
[M+HCOO]-	359.063321	191.6
[M+CH3COO]-	373.078971	198.2
[M+Na-2H]-	335.039786	172.1
[M]+	314.06457142	165.8
[M]-	314.06566858	165.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

315.072396

167.8

[M+Na]+

337.054338

174.2

[M-H]-

313.057844

176.7

[M+NH4]+

332.098943

180.0

[M+K]+

353.028278

167.5

[M+H-H2O]+

297.062380

163.6

[M+HCOO]-

359.063321

191.6

[M+CH3COO]-

373.078971

198.2

[M+Na-2H]-

335.039786

172.1

[M]+

314.06457142

165.8

[M]-

314.06566858

165.8

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

Dantrolene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe