CID 3033825

Levosimendan

Structural Information

Molecular Formula
C14H12N6O
SMILES
C[C@@H]1CC(=O)NN=C1C2=CC=C(C=C2)NN=C(C#N)C#N
InChI
InChI=1S/C14H12N6O/c1-9-6-13(21)19-20-14(9)10-2-4-11(5-3-10)17-18-12(7-15)8-16/h2-5,9,17H,6H2,1H3,(H,19,21)/t9-/m1/s1
InChIKey
WHXMKTBCFHIYNQ-SECBINFHSA-N
Compound name
2-[[4-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]phenyl]hydrazinylidene]propanedinitrile
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

1394
References

4678
Patents

280.10727 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.11455 172.4
[M+Na]+ 303.09649 179.7
[M-H]- 279.09999 173.8
[M+NH4]+ 298.14109 179.6
[M+K]+ 319.07043 175.2
[M+H-H2O]+ 263.10453 154.2
[M+HCOO]- 325.10547 182.0
[M+CH3COO]- 339.12112 229.2
[M+Na-2H]- 301.08194 172.6
[M]+ 280.10672 160.8
[M]- 280.10782 160.8
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