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[d]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]+	165.102236	131.0
[M+Na]+	187.084178	138.4
[M-H]-	163.087684	134.2
[M+NH4]+	182.128783	150.7
[M+K]+	203.058118	139.5
[M+H-H2O]+	147.092220	124.2
[M+HCOO]-	209.093161	150.5
[M+CH3COO]-	223.108811	143.9
[M+Na-2H]-	185.069626	136.0
[M]+	164.09441142	127.0
[M]-	164.09550858	127.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe