CID 5362580

2-methyl-2-octenal

Structural Information

Molecular Formula

C₉H₁₆O

SMILES

CCCCC/C=C(\C)/C=O

InChI

InChI=1S/C9H16O/c1-3-4-5-6-7-9(2)8-10/h7-8H,3-6H2,1-2H3/b9-7+

InChIKey

IHZRGRBFNMNNFV-VQHVLOKHSA-N

Compound name

(E)-2-methyloct-2-enal

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 0
References: 170
Patents: 140.12012 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]+	141.127396	132.9
[M+Na]+	163.109338	139.3
[M-H]-	139.112844	132.9
[M+NH4]+	158.153943	154.8
[M+K]+	179.083278	138.2
[M+H-H2O]+	123.117380	128.3
[M+HCOO]-	185.118321	155.4
[M+CH3COO]-	199.133971	176.7
[M+Na-2H]-	161.094786	137.3
[M]+	140.11957142	134.7
[M]-	140.12066858	134.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe