CID 6365578

Einecs 263-787-1

Structural Information

Molecular Formula

C₁₁H₁₈O

SMILES

C/C=C/C(C)(CC=C(C)C)C=O

InChI

InChI=1S/C11H18O/c1-5-7-11(4,9-12)8-6-10(2)3/h5-7,9H,8H2,1-4H3/b7-5+

InChIKey

XXYFAGWOSDDCEC-FNORWQNLSA-N

Compound name

2,5-dimethyl-2-[(E)-prop-1-enyl]hex-4-enal

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 166.13577 Da
Monoisotopic Mass: 3.1
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]+	167.14305	139.7
[M+Na]+	189.12499	146.3
[M-H]-	165.12849	139.8
[M+NH4]+	184.16959	160.7
[M+K]+	205.09893	144.3
[M+H-H2O]+	149.13303	135.6
[M+HCOO]-	211.13397	160.3
[M+CH3COO]-	225.14962	181.3
[M+Na-2H]-	187.11044	143.8
[M]+	166.13522	141.1
[M]-	166.13632	141.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe