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
7
Annotation Hits

2134
References

18640
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 167.6
[M+Na]+ 337.05434 178.6
[M+NH4]+ 332.09894 172.5
[M+K]+ 353.02828 180.7
[M-H]- 313.05784 172.5
[M+Na-2H]- 335.03979 172.5
[M]+ 314.06457 169.9
[M]- 314.06567 169.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe