CID 4086163

73402-26-3

Structural Information

Molecular Formula

C₁₃H₁₂N₂O₃

SMILES

C1=CC=C(C=C1)C2=NN(C(=O)C=C2)CCC(=O)O

InChI

InChI=1S/C13H12N2O3/c16-12-7-6-11(10-4-2-1-3-5-10)14-15(12)9-8-13(17)18/h1-7H,8-9H2,(H,17,18)

InChIKey

NZUXPNSGLKNCQR-UHFFFAOYSA-N

Compound name

3-(6-oxo-3-phenylpyridazin-1-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 11
Patents: 244.0848 Da
Monoisotopic Mass: 0.9
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]+	245.092076	152.5
[M+Na]+	267.074018	161.0
[M-H]-	243.077524	155.5
[M+NH4]+	262.118623	166.2
[M+K]+	283.047958	157.0
[M+H-H2O]+	227.082060	143.7
[M+HCOO]-	289.083001	173.0
[M+CH3COO]-	303.098651	189.6
[M+Na-2H]-	265.059466	158.1
[M]+	244.08425142	153.3
[M]-	244.08534858	153.3

Literature stripe

literature stripe

Patent stripe

patents stripe