CID 42745

3,5,5-trimethylhexyl acetate

Structural Information

Molecular Formula
C11H22O2
SMILES
CC(CCOC(=O)C)CC(C)(C)C
InChI
InChI=1S/C11H22O2/c1-9(8-11(3,4)5)6-7-13-10(2)12/h9H,6-8H2,1-5H3
InChIKey
DGKXDLCVQSQVBC-UHFFFAOYSA-N
Compound name
3,5,5-trimethylhexyl acetate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

1729
Patents

186.16199 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.169266 146.2
[M+Na]+ 209.151208 151.9
[M-H]- 185.154714 146.3
[M+NH4]+ 204.195813 166.5
[M+K]+ 225.125148 152.1
[M+H-H2O]+ 169.159250 141.8
[M+HCOO]- 231.160191 165.7
[M+CH3COO]- 245.175841 186.0
[M+Na-2H]- 207.136656 149.0
[M]+ 186.16144142 149.8
[M]- 186.16253858 149.8
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