CID 22833465

3,4-dimethylhexyl acetate

Structural Information

Molecular Formula
C10H20O2
SMILES
CCC(C)C(C)CCOC(=O)C
InChI
InChI=1S/C10H20O2/c1-5-8(2)9(3)6-7-12-10(4)11/h8-9H,5-7H2,1-4H3
InChIKey
NCOFDUNMKGIVBQ-UHFFFAOYSA-N
Compound name
3,4-dimethylhexyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

172.14633 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.15361 141.9
[M+Na]+ 195.13555 150.8
[M+NH4]+ 190.18015 148.9
[M+K]+ 211.10949 146.3
[M-H]- 171.13905 140.5
[M+Na-2H]- 193.12100 143.9
[M]+ 172.14578 142.4
[M]- 172.14688 142.4
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