CID 5281534

Alpha-sinensal

Structural Information

Molecular Formula

C₁₅H₂₂O

SMILES

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

InChI

InChI=1S/C15H22O/c1-5-13(2)8-6-9-14(3)10-7-11-15(4)12-16/h5,8-9,11-12H,1,6-7,10H2,2-4H3/b13-8+,14-9+,15-11+

InChIKey

PFSTYGCNVAVZBK-JQGMZEBDSA-N

Compound name

(2E,6E,9E)-2,6,10-trimethyldodeca-2,6,9,11-tetraenal

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 0
References: 1646
Patents: 218.16707 Da
Monoisotopic Mass: 4.8
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]+	219.17435	155.8
[M+Na]+	241.15629	160.5
[M-H]-	217.15979	155.1
[M+NH4]+	236.20089	174.4
[M+K]+	257.13023	156.7
[M+H-H2O]+	201.16433	150.6
[M+HCOO]-	263.16527	175.0
[M+CH3COO]-	277.18092	192.3
[M+Na-2H]-	239.14174	154.7
[M]+	218.16652	156.3
[M]-	218.16762	156.3

Literature stripe

literature stripe

Patent stripe

patents stripe