CID 53426124

4-(1h-indazol-3-yl)butan-2-one

Structural Information

Molecular Formula

C₁₁H₁₂N₂O

SMILES

CC(=O)CCC1=C2C=CC=CC2=NN1

InChI

InChI=1S/C11H12N2O/c1-8(14)6-7-11-9-4-2-3-5-10(9)12-13-11/h2-5H,6-7H2,1H3,(H,12,13)

InChIKey

CDLAOGKXZIBTLH-UHFFFAOYSA-N

Compound name

4-(2H-indazol-3-yl)butan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 188.09496 Da
Monoisotopic Mass: 1.5
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]+	189.10224	140.2
[M+Na]+	211.08418	149.7
[M-H]-	187.08768	141.1
[M+NH4]+	206.12878	159.5
[M+K]+	227.05812	145.7
[M+H-H2O]+	171.09222	133.2
[M+HCOO]-	233.09316	161.5
[M+CH3COO]-	247.10881	180.4
[M+Na-2H]-	209.06963	146.5
[M]+	188.09441	141.4
[M]-	188.09551	141.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe