CID 65255114

1487953-16-1

Structural Information

Molecular Formula

C₁₃H₁₉N₃O

SMILES

CC1=C(C(=NN1CCCC(C)(C)C#N)C)C=O

InChI

InChI=1S/C13H19N3O/c1-10-12(8-17)11(2)16(15-10)7-5-6-13(3,4)9-14/h8H,5-7H2,1-4H3

InChIKey

XJJXKCIHIFIVAV-UHFFFAOYSA-N

Compound name

5-(4-formyl-3,5-dimethylpyrazol-1-yl)-2,2-dimethylpentanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 233.15282 Da
Monoisotopic Mass: 1.8
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]+	234.16010	153.0
[M+Na]+	256.14204	163.3
[M+NH4]+	251.18664	155.9
[M+K]+	272.11598	156.6
[M-H]-	232.14554	145.1
[M+Na-2H]-	254.12749	154.3
[M]+	233.15227	151.3
[M]-	233.15337	151.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe