CID 6914273

Dantrolene

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

compound 2d structure
8
Annotation Hits

2135
References

16190
Patents

314.06512 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.07240 167.8
[M+Na]+ 337.05434 174.2
[M-H]- 313.05784 176.7
[M+NH4]+ 332.09894 180.0
[M+K]+ 353.02828 167.5
[M+H-H2O]+ 297.06238 163.6
[M+HCOO]- 359.06332 191.6
[M+CH3COO]- 373.07897 198.2
[M+Na-2H]- 335.03979 172.1
[M]+ 314.06457 165.8
[M]- 314.06567 165.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.