CID 198694

110766-29-5

Structural Information

Molecular Formula

C₁₁H₁₃N₃O₂

SMILES

C1C(C(=NNC1=O)C2=CC=C(C=C2)N)CO

InChI

InChI=1S/C11H13N3O2/c12-9-3-1-7(2-4-9)11-8(6-15)5-10(16)13-14-11/h1-4,8,15H,5-6,12H2,(H,13,16)

InChIKey

VMCLJKSTGFIDBB-UHFFFAOYSA-N

Compound name

3-(4-aminophenyl)-4-(hydroxymethyl)-4,5-dihydro-1H-pyridazin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 219.10077 Da
Monoisotopic Mass: -0.4
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]+	220.108046	149.4
[M+Na]+	242.089988	156.6
[M-H]-	218.093494	150.4
[M+NH4]+	237.134593	163.2
[M+K]+	258.063928	151.7
[M+H-H2O]+	202.098030	141.3
[M+HCOO]-	264.098971	167.2
[M+CH3COO]-	278.114621	185.3
[M+Na-2H]-	240.075436	153.4
[M]+	219.10022142	143.5
[M]-	219.10131858	143.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe