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

116
Patents

287.12698 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.134256 165.6
[M+Na]+ 310.116198 173.3
[M-H]- 286.119704 168.7
[M+NH4]+ 305.160803 177.5
[M+K]+ 326.090138 168.8
[M+H-H2O]+ 270.124240 156.3
[M+HCOO]- 332.125181 186.5
[M+CH3COO]- 346.140831 201.9
[M+Na-2H]- 308.101646 169.9
[M]+ 287.12643142 166.9
[M]- 287.12752858 166.9
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