CID 254419

16978-09-9

Structural Information

Molecular Formula

C₁₆H₂₈O₃

SMILES

CCCCCCOC(=O)CC1CC(C1(C)C)C(=O)C

InChI

InChI=1S/C16H28O3/c1-5-6-7-8-9-19-15(18)11-13-10-14(12(2)17)16(13,3)4/h13-14H,5-11H2,1-4H3

InChIKey

OIAFJHAHYHANJZ-UHFFFAOYSA-N

Compound name

hexyl 2-(3-acetyl-2,2-dimethylcyclobutyl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 1
Patents: 268.20386 Da
Monoisotopic Mass: 3.7
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]+	269.21114	168.4
[M+Na]+	291.19308	172.2
[M-H]-	267.19658	171.2
[M+NH4]+	286.23768	180.7
[M+K]+	307.16702	173.8
[M+H-H2O]+	251.20112	158.7
[M+HCOO]-	313.20206	186.1
[M+CH3COO]-	327.21771	205.0
[M+Na-2H]-	289.17853	167.2
[M]+	268.20331	181.5
[M]-	268.20441	181.5

Literature stripe

literature stripe

Patent stripe

patents stripe