CID 120997

Brn 0018821

Structural Information

Molecular Formula

C₁₄H₁₆N₂O

SMILES

CN1C2=C(CCCC2)C(=O)N1C3=CC=CC=C3

InChI

InChI=1S/C14H16N2O/c1-15-13-10-6-5-9-12(13)14(17)16(15)11-7-3-2-4-8-11/h2-4,7-8H,5-6,9-10H2,1H3

InChIKey

DRMOBFBTSAFUGB-UHFFFAOYSA-N

Compound name

1-methyl-2-phenyl-4,5,6,7-tetrahydroindazol-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 228.12627 Da
Monoisotopic Mass: 2.8
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]+	229.13355	151.1
[M+Na]+	251.11549	160.1
[M-H]-	227.11899	156.2
[M+NH4]+	246.16009	169.5
[M+K]+	267.08943	155.6
[M+H-H2O]+	211.12353	142.8
[M+HCOO]-	273.12447	171.0
[M+CH3COO]-	287.14012	163.6
[M+Na-2H]-	249.10094	155.1
[M]+	228.12572	149.8
[M]-	228.12682	149.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe