CID 23286489

Schembl7563443

Structural Information

Molecular Formula

C₉H₁₄O

SMILES

CC(=CCCC(=C)C=O)C

InChI

InChI=1S/C9H14O/c1-8(2)5-4-6-9(3)7-10/h5,7H,3-4,6H2,1-2H3

InChIKey

UJTJTXJBWIUVFH-UHFFFAOYSA-N

Compound name

6-methyl-2-methylidenehept-5-enal

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 4
Patents: 138.10446 Da
Monoisotopic Mass: 2.5
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]+	139.11174	133.1
[M+Na]+	161.09368	143.1
[M+NH4]+	156.13828	140.4
[M+K]+	177.06762	137.2
[M-H]-	137.09718	132.0
[M+Na-2H]-	159.07913	135.9
[M]+	138.10391	133.9
[M]-	138.10501	133.9

Literature stripe

literature stripe

Patent stripe

patents stripe