CID 103607

Alpha-ionyl acetate

Structural Information

Molecular Formula

C₁₅H₂₄O₂

SMILES

CC1=CCCC(C1C=CC(C)OC(=O)C)(C)C

InChI

InChI=1S/C15H24O2/c1-11-7-6-10-15(4,5)14(11)9-8-12(2)17-13(3)16/h7-9,12,14H,6,10H2,1-5H3

InChIKey

WHHAWKIPTSGTNC-UHFFFAOYSA-N

Compound name

4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl acetate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 5
Patents: 236.17763 Da
Monoisotopic Mass: 3.6
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]+	237.184906	155.8
[M+Na]+	259.166848	161.7
[M-H]-	235.170354	159.1
[M+NH4]+	254.211453	176.1
[M+K]+	275.140788	160.0
[M+H-H2O]+	219.174890	151.0
[M+HCOO]-	281.175831	174.5
[M+CH3COO]-	295.191481	194.7
[M+Na-2H]-	257.152296	156.5
[M]+	236.17708142	156.3
[M]-	236.17817858	156.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe