CID 75181

2215-63-6

Structural Information

Molecular Formula

C₁₄H₁₂N₂O

SMILES

C1=CC=C(C=C1)CN2C3=CC=CC=C3C(=O)N2

InChI

InChI=1S/C14H12N2O/c17-14-12-8-4-5-9-13(12)16(15-14)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,15,17)

InChIKey

SXPJFDSMKWLOAB-UHFFFAOYSA-N

Compound name

1-benzyl-2H-indazol-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 8
References: 77
Patents: 224.09496 Da
Monoisotopic Mass: 2.8
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]+	225.10224	147.5
[M+Na]+	247.08418	158.3
[M-H]-	223.08768	152.1
[M+NH4]+	242.12878	165.3
[M+K]+	263.05812	152.3
[M+H-H2O]+	207.09222	139.5
[M+HCOO]-	269.09316	170.2
[M+CH3COO]-	283.10881	160.7
[M+Na-2H]-	245.06963	155.0
[M]+	224.09441	148.3
[M]-	224.09551	148.3

Literature stripe

literature stripe

Patent stripe

patents stripe