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

Adduct m/z Predicted CCS (Ų)
[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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.