CID 5281535

Beta-sinensal

Structural Information

Molecular Formula

C₁₅H₂₂O

SMILES

C/C(=C\CCC(=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/h5,9,11-12H,1-2,6-8,10H2,3-4H3/b14-9+,15-11+

InChIKey

NOPLRNXKHZRXHT-YFVJMOTDSA-N

Compound name

(2E,6E)-2,6-dimethyl-10-methylidenedodeca-2,6,11-trienal

Related CIDs

2D Structure

compound 2d structure

9
Annotation Hits: 1
References: 2160
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]+	219.174346	155.6
[M+Na]+	241.156288	160.2
[M-H]-	217.159794	154.8
[M+NH4]+	236.200893	174.1
[M+K]+	257.130228	156.4
[M+H-H2O]+	201.164330	150.4
[M+HCOO]-	263.165271	174.8
[M+CH3COO]-	277.180921	193.0
[M+Na-2H]-	239.141736	154.5
[M]+	218.16652142	156.2
[M]-	218.16761858	156.2

Literature stripe

literature stripe

Patent stripe

patents stripe