CID 6437428

Apritone

Structural Information

Molecular Formula

C₁₅H₂₄O

SMILES

CC(=CCC/C(=C/CC1CCCC1=O)/C)C

InChI

InChI=1S/C15H24O/c1-12(2)6-4-7-13(3)10-11-14-8-5-9-15(14)16/h6,10,14H,4-5,7-9,11H2,1-3H3/b13-10+

InChIKey

ZNSALEJHPSBXDK-JLHYYAGUSA-N

Compound name

2-[(2E)-3,7-dimethylocta-2,6-dienyl]cyclopentan-1-one

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 2
References: 668
Patents: 220.18271 Da
Monoisotopic Mass: 4.2
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]+	221.18999	158.1
[M+Na]+	243.17193	162.3
[M-H]-	219.17543	160.4
[M+NH4]+	238.21653	178.3
[M+K]+	259.14587	159.1
[M+H-H2O]+	203.17997	152.4
[M+HCOO]-	265.18091	177.2
[M+CH3COO]-	279.19656	191.2
[M+Na-2H]-	241.15738	155.6
[M]+	220.18216	156.2
[M]-	220.18326	156.2

Literature stripe

literature stripe

Patent stripe

patents stripe