CID 9588124

Valeric acid, 4-(2-(6-chloro-3-pyridazinyl)hydrazinylidene)-, tert-butyl ester

Structural Information

Molecular Formula
C13H19ClN4O2
SMILES
C/C(=N\NC1=NN=C(C=C1)Cl)/CCC(=O)OC(C)(C)C
InChI
InChI=1S/C13H19ClN4O2/c1-9(5-8-12(19)20-13(2,3)4)15-17-11-7-6-10(14)16-18-11/h6-7H,5,8H2,1-4H3,(H,17,18)/b15-9+
InChIKey
HGEHKLOUMMOGOO-OQLLNIDSSA-N
Compound name
tert-butyl (4E)-4-[(6-chloropyridazin-3-yl)hydrazinylidene]pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

298.11966 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.126936 169.7
[M+Na]+ 321.108878 176.3
[M-H]- 297.112384 171.9
[M+NH4]+ 316.153483 183.4
[M+K]+ 337.082818 173.4
[M+H-H2O]+ 281.116920 161.9
[M+HCOO]- 343.117861 186.7
[M+CH3COO]- 357.133511 208.3
[M+Na-2H]- 319.094326 174.4
[M]+ 298.11911142 174.3
[M]- 298.12020858 174.3
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.