CID 89284

Alpha-heptylcinnamaldehyde

Structural Information

Molecular Formula

C₁₆H₂₂O

SMILES

CCCCCCCC(=CC1=CC=CC=C1)C=O

InChI

InChI=1S/C16H22O/c1-2-3-4-5-7-12-16(14-17)13-15-10-8-6-9-11-15/h6,8-11,13-14H,2-5,7,12H2,1H3

InChIKey

VXDUTTLHVAAEFQ-UHFFFAOYSA-N

Compound name

2-benzylidenenonanal

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 230.16707 Da
Monoisotopic Mass: 5.3
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]+	231.174346	157.5
[M+Na]+	253.156288	162.3
[M-H]-	229.159794	159.9
[M+NH4]+	248.200893	175.4
[M+K]+	269.130228	158.4
[M+H-H2O]+	213.164330	150.7
[M+HCOO]-	275.165271	179.4
[M+CH3COO]-	289.180921	193.0
[M+Na-2H]-	251.141736	160.7
[M]+	230.16652142	159.3
[M]-	230.16761858	159.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe