CID 608697

29211-43-6

Structural Information

Molecular Formula

C₁₂H₁₄N₂O

SMILES

CCCC1=NN(C(=O)C1)C2=CC=CC=C2

InChI

InChI=1S/C12H14N2O/c1-2-6-10-9-12(15)14(13-10)11-7-4-3-5-8-11/h3-5,7-8H,2,6,9H2,1H3

InChIKey

DXQSVRLYPGKQNS-UHFFFAOYSA-N

Compound name

2-phenyl-5-propyl-4H-pyrazol-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 68
Patents: 202.11061 Da
Monoisotopic Mass: 2.1
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]+	203.11789	144.4
[M+Na]+	225.09983	153.0
[M-H]-	201.10333	148.6
[M+NH4]+	220.14443	162.8
[M+K]+	241.07377	149.7
[M+H-H2O]+	185.10787	136.3
[M+HCOO]-	247.10881	166.7
[M+CH3COO]-	261.12446	185.0
[M+Na-2H]-	223.08528	148.5
[M]+	202.11006	144.7
[M]-	202.11116	144.7

Literature stripe

literature stripe

Patent stripe

patents stripe