CID 30249

3,7-dimethyloctyl acetate

Structural Information

Molecular Formula
C12H24O2
SMILES
CC(C)CCCC(C)CCOC(=O)C
InChI
InChI=1S/C12H24O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h10-11H,5-9H2,1-4H3
InChIKey
XFPXWDJICXBWRU-UHFFFAOYSA-N
Compound name
3,7-dimethyloctyl acetate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

1
References

261
Patents

200.17763 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.184906 152.2
[M+Na]+ 223.166848 156.7
[M-H]- 199.170354 151.7
[M+NH4]+ 218.211453 171.6
[M+K]+ 239.140788 156.6
[M+H-H2O]+ 183.174890 146.9
[M+HCOO]- 245.175831 171.8
[M+CH3COO]- 259.191481 190.2
[M+Na-2H]- 221.152296 152.3
[M]+ 200.17708142 156.0
[M]- 200.17817858 156.0
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