CID 82493

2,6-dimethylheptan-4-yl acetate

Structural Information

Molecular Formula
C11H22O2
SMILES
CC(C)CC(CC(C)C)OC(=O)C
InChI
InChI=1S/C11H22O2/c1-8(2)6-11(7-9(3)4)13-10(5)12/h8-9,11H,6-7H2,1-5H3
InChIKey
XLJDNKNPKUBQMX-UHFFFAOYSA-N
Compound name
2,6-dimethylheptan-4-yl acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

191
Patents

186.16199 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.16927 146.3
[M+Na]+ 209.15121 154.7
[M+NH4]+ 204.19581 153.0
[M+K]+ 225.12515 150.7
[M-H]- 185.15471 144.7
[M+Na-2H]- 207.13666 147.7
[M]+ 186.16144 146.7
[M]- 186.16254 146.7
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

patents stripe