CID 3061670

Brn 5582869

Structural Information

Molecular Formula

C₁₄H₁₇N₃O₃

SMILES

COC1=CC2=C(C=C1)N=C3N2N(CCC3)CCC(=O)O

InChI

InChI=1S/C14H17N3O3/c1-20-10-4-5-11-12(9-10)17-13(15-11)3-2-7-16(17)8-6-14(18)19/h4-5,9H,2-3,6-8H2,1H3,(H,18,19)

InChIKey

IQLAPFXYSVSSKD-UHFFFAOYSA-N

Compound name

3-(8-methoxy-3,4-dihydro-2H-pyridazino[1,6-a]benzimidazol-1-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 275.12698 Da
Monoisotopic Mass: 1.9
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]+	276.134256	162.4
[M+Na]+	298.116198	171.2
[M-H]-	274.119704	162.7
[M+NH4]+	293.160803	177.8
[M+K]+	314.090138	167.2
[M+H-H2O]+	258.124240	154.1
[M+HCOO]-	320.125181	178.5
[M+CH3COO]-	334.140831	197.2
[M+Na-2H]-	296.101646	166.6
[M]+	275.12643142	164.7
[M]-	275.12752858	164.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.