CID 59747921

883997-72-6

Structural Information

Molecular Formula

C₉H₁₂N₂O₂

SMILES

C1CC2=C(C=NN2CCO)C(=O)C1

InChI

InChI=1S/C9H12N2O2/c12-5-4-11-8-2-1-3-9(13)7(8)6-10-11/h6,12H,1-5H2

InChIKey

XOTQZXVSASCORE-UHFFFAOYSA-N

Compound name

1-(2-hydroxyethyl)-6,7-dihydro-5H-indazol-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 27
Patents: 180.08987 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]+	181.097146	138.0
[M+Na]+	203.079088	146.4
[M-H]-	179.082594	138.4
[M+NH4]+	198.123693	157.7
[M+K]+	219.053028	143.6
[M+H-H2O]+	163.087130	131.3
[M+HCOO]-	225.088071	156.8
[M+CH3COO]-	239.103721	177.7
[M+Na-2H]-	201.064536	142.9
[M]+	180.08932142	136.7
[M]-	180.09041858	136.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe