CID 9554018

Butyric acid, 3-(2-(6-(1-pyrrolidinyl)-3-pyridazinyl)hydrazinylidene)-, tert-butyl ester

Structural Information

Molecular Formula

C₁₆H₂₅N₅O₂

SMILES

C/C(=N\NC1=NN=C(C=C1)N2CCCC2)/CC(=O)OC(C)(C)C

InChI

InChI=1S/C16H25N5O2/c1-12(11-15(22)23-16(2,3)4)17-18-13-7-8-14(20-19-13)21-9-5-6-10-21/h7-8H,5-6,9-11H2,1-4H3,(H,18,19)/b17-12+

InChIKey

VCIKFRNXTQUTFC-SFQUDFHCSA-N

Compound name

tert-butyl (3E)-3-[(6-pyrrolidin-1-ylpyridazin-3-yl)hydrazinylidene]butanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 319.20084 Da
Monoisotopic Mass: 2.3
XlogP (predicted)

Profile

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]+	320.208116	177.9
[M+Na]+	342.190058	181.4
[M-H]-	318.193564	181.4
[M+NH4]+	337.234663	189.7
[M+K]+	358.163998	179.6
[M+H-H2O]+	302.198100	167.8
[M+HCOO]-	364.199041	196.4
[M+CH3COO]-	378.214691	212.8
[M+Na-2H]-	340.175506	180.1
[M]+	319.20029142	177.5
[M]-	319.20138858	177.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.