CID 107896

Gabazine

Structural Information

Molecular Formula

C₁₅H₁₇N₃O₃

SMILES

COC1=CC=C(C=C1)C2=NN(C(=N)C=C2)CCCC(=O)O

InChI

InChI=1S/C15H17N3O3/c1-21-12-6-4-11(5-7-12)13-8-9-14(16)18(17-13)10-2-3-15(19)20/h4-9,16H,2-3,10H2,1H3,(H,19,20)

InChIKey

ACVGNKYJVGNLIL-UHFFFAOYSA-N

Compound name

4-[6-imino-3-(4-methoxyphenyl)pyridazin-1-yl]butanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 633
References: 65
Patents: 287.12698 Da
Monoisotopic Mass: 1.4
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]+	288.13426	165.6
[M+Na]+	310.11620	173.3
[M-H]-	286.11970	168.7
[M+NH4]+	305.16080	177.5
[M+K]+	326.09014	168.8
[M+H-H2O]+	270.12424	156.3
[M+HCOO]-	332.12518	186.5
[M+CH3COO]-	346.14083	201.9
[M+Na-2H]-	308.10165	169.9
[M]+	287.12643	166.9
[M]-	287.12753	166.9

Literature stripe

literature stripe

Patent stripe

patents stripe