CID 169665

Isononanal

Structural Information

Molecular Formula

C₉H₁₈O

SMILES

CC(C)CCCCCC=O

InChI

InChI=1S/C9H18O/c1-9(2)7-5-3-4-6-8-10/h8-9H,3-7H2,1-2H3

InChIKey

JRPPVSMCCSLJPL-UHFFFAOYSA-N

Compound name

7-methyloctanal

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 1485
Patents: 142.13577 Da
Monoisotopic Mass: 3.0
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]+	143.143046	134.4
[M+Na]+	165.124988	140.5
[M-H]-	141.128494	134.3
[M+NH4]+	160.169593	156.2
[M+K]+	181.098928	139.9
[M+H-H2O]+	125.133030	129.7
[M+HCOO]-	187.133971	156.7
[M+CH3COO]-	201.149621	178.3
[M+Na-2H]-	163.110436	138.8
[M]+	142.13522142	137.0
[M]-	142.13631858	137.0

Literature stripe

literature stripe

Patent stripe

patents stripe