CID 120523

1-butyl-5-chloro-1,2-dihydro-3h-indazol-3-one

Structural Information

Molecular Formula

C₁₁H₁₃ClN₂O

SMILES

CCCCN1C2=C(C=C(C=C2)Cl)C(=O)N1

InChI

InChI=1S/C11H13ClN2O/c1-2-3-6-14-10-5-4-8(12)7-9(10)11(15)13-14/h4-5,7H,2-3,6H2,1H3,(H,13,15)

InChIKey

GDKTYERFWWLIAA-UHFFFAOYSA-N

Compound name

1-butyl-5-chloro-2H-indazol-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 224.07164 Da
Monoisotopic Mass: 3.2
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]+	225.078916	146.7
[M+Na]+	247.060858	159.0
[M-H]-	223.064364	147.9
[M+NH4]+	242.105463	166.1
[M+K]+	263.034798	152.7
[M+H-H2O]+	207.068900	140.5
[M+HCOO]-	269.069841	164.2
[M+CH3COO]-	283.085491	185.7
[M+Na-2H]-	245.046306	152.1
[M]+	224.07109142	151.2
[M]-	224.07218858	151.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe