CID 121457940

1962144-34-8

Structural Information

Molecular Formula

C₉H₁₀N₂O

SMILES

CN1C2=C(C=CCCC2=O)C=N1

InChI

InChI=1S/C9H10N2O/c1-11-9-7(6-10-11)4-2-3-5-8(9)12/h2,4,6H,3,5H2,1H3

InChIKey

DXYBTIWFGOIQGE-UHFFFAOYSA-N

Compound name

1-methyl-6,7-dihydrocyclohepta[d]pyrazol-8-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 162.07932 Da
Monoisotopic Mass: 1.1
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]+	163.086596	129.4
[M+Na]+	185.068538	137.9
[M-H]-	161.072044	133.1
[M+NH4]+	180.113143	149.4
[M+K]+	201.042478	138.9
[M+H-H2O]+	145.076580	122.8
[M+HCOO]-	207.077521	150.4
[M+CH3COO]-	221.093171	143.0
[M+Na-2H]-	183.053986	135.5
[M]+	162.07877142	126.9
[M]-	162.07986858	126.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe