CID 3425208

101452-27-1

Structural Information

Molecular Formula

C₁₅H₂₉N₃O

SMILES

CCCCCCCCCCCCN1C(=O)CC(=N1)N

InChI

InChI=1S/C15H29N3O/c1-2-3-4-5-6-7-8-9-10-11-12-18-15(19)13-14(16)17-18/h2-13H2,1H3,(H2,16,17)

InChIKey

ZBCXMULOCMMFMW-UHFFFAOYSA-N

Compound name

5-amino-2-dodecyl-4H-pyrazol-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 267.23105 Da
Monoisotopic Mass: 4.4
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]+	268.23833	168.9
[M+Na]+	290.22027	173.8
[M-H]-	266.22377	168.1
[M+NH4]+	285.26487	184.3
[M+K]+	306.19421	170.2
[M+H-H2O]+	250.22831	160.4
[M+HCOO]-	312.22925	188.9
[M+CH3COO]-	326.24490	202.8
[M+Na-2H]-	288.20572	168.5
[M]+	267.23050	171.0
[M]-	267.23160	171.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe