CID 5283324

Trans-2-octenal

Structural Information

Molecular Formula

C₈H₁₄O

SMILES

CCCCC/C=C/C=O

InChI

InChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h6-8H,2-5H2,1H3/b7-6+

InChIKey

LVBXEMGDVWVTGY-VOTSOKGWSA-N

Compound name

(E)-oct-2-enal

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 110
References: 7411
Patents: 126.10446 Da
Monoisotopic Mass: 2.6
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]+	127.11174	127.7
[M+Na]+	149.09368	134.9
[M-H]-	125.09718	127.9
[M+NH4]+	144.13828	150.3
[M+K]+	165.06762	133.6
[M+H-H2O]+	109.10172	123.3
[M+HCOO]-	171.10266	151.6
[M+CH3COO]-	185.11831	172.8
[M+Na-2H]-	147.07913	134.0
[M]+	126.10391	129.9
[M]-	126.10501	129.9

Literature stripe

literature stripe

Patent stripe

patents stripe