CID 5283326

4-octenal

Structural Information

Molecular Formula

C₈H₁₄O

SMILES

CCC/C=C/CCC=O

InChI

InChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h4-5,8H,2-3,6-7H2,1H3/b5-4+

InChIKey

ICPZCFJMCZRIPY-SNAWJCMRSA-N

Compound name

(E)-oct-4-enal

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 150
Patents: 126.10446 Da
Monoisotopic Mass: 2.0
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]+	127.111736	127.7
[M+Na]+	149.093678	134.9
[M-H]-	125.097184	127.9
[M+NH4]+	144.138283	150.3
[M+K]+	165.067618	133.6
[M+H-H2O]+	109.101720	123.3
[M+HCOO]-	171.102661	151.6
[M+CH3COO]-	185.118311	172.8
[M+Na-2H]-	147.079126	134.0
[M]+	126.10391142	129.9
[M]-	126.10500858	129.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe