CID 89385

3,7-dimethyloctan-3-yl acetate

Structural Information

Molecular Formula
C12H24O2
SMILES
CCC(C)(CCCC(C)C)OC(=O)C
InChI
InChI=1S/C12H24O2/c1-6-12(5,14-11(4)13)9-7-8-10(2)3/h10H,6-9H2,1-5H3
InChIKey
RBKRCARRXLFUGJ-UHFFFAOYSA-N
Compound name
3,7-dimethyloctan-3-yl acetate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1103
Patents

200.17763 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.184906 150.7
[M+Na]+ 223.166848 156.0
[M-H]- 199.170354 150.6
[M+NH4]+ 218.211453 170.4
[M+K]+ 239.140788 155.9
[M+H-H2O]+ 183.174890 146.1
[M+HCOO]- 245.175831 169.9
[M+CH3COO]- 259.191481 189.7
[M+Na-2H]- 221.152296 153.0
[M]+ 200.17708142 154.8
[M]- 200.17817858 154.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe