CID 145769935

3-ethynyl-1-methyl-4,5,6,7-tetrahydro-1h-indazole

Structural Information

Molecular Formula

C₁₀H₁₂N₂

SMILES

CN1C2=C(CCCC2)C(=N1)C#C

InChI

InChI=1S/C10H12N2/c1-3-9-8-6-4-5-7-10(8)12(2)11-9/h1H,4-7H2,2H3

InChIKey

RDBLVCAPPFXMGB-UHFFFAOYSA-N

Compound name

3-ethynyl-1-methyl-4,5,6,7-tetrahydroindazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 160.10005 Da
Monoisotopic Mass: 1.7
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]+	161.107326	133.1
[M+Na]+	183.089268	144.0
[M-H]-	159.092774	132.9
[M+NH4]+	178.133873	151.8
[M+K]+	199.063208	138.5
[M+H-H2O]+	143.097310	120.0
[M+HCOO]-	205.098251	147.0
[M+CH3COO]-	219.113901	144.5
[M+Na-2H]-	181.074716	137.0
[M]+	160.09950142	125.8
[M]-	160.10059858	125.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.