CID 121457942

1962144-26-8

Structural Information

Molecular Formula

C₉H₁₂N₂O

SMILES

CN1C2=C(CCCCC2=O)C=N1

InChI

InChI=1S/C9H12N2O/c1-11-9-7(6-10-11)4-2-3-5-8(9)12/h6H,2-5H2,1H3

InChIKey

ZQLQGMQMDNJGLB-UHFFFAOYSA-N

Compound name

1-methyl-4,5,6,7-tetrahydrocyclohepta[c]pyrazol-8-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 164.09496 Da
Monoisotopic Mass: 1.2
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]+	165.10224	132.5
[M+Na]+	187.08418	142.3
[M+NH4]+	182.12878	140.2
[M+K]+	203.05812	139.7
[M-H]-	163.08768	133.1
[M+Na-2H]-	185.06963	137.1
[M]+	164.09441	133.9
[M]-	164.09551	133.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe