CID 6365338

3,5,5-trimethylhex-2-enyl acetate

Structural Information

Molecular Formula
C11H20O2
SMILES
C/C(=C\COC(=O)C)/CC(C)(C)C
InChI
InChI=1S/C11H20O2/c1-9(8-11(3,4)5)6-7-13-10(2)12/h6H,7-8H2,1-5H3/b9-6+
InChIKey
YMBDREVCDCFLPE-RMKNXTFCSA-N
Compound name
[(E)-3,5,5-trimethylhex-2-enyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

184.14633 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.15361 144.5
[M+Na]+ 207.13555 150.7
[M-H]- 183.13905 144.7
[M+NH4]+ 202.18015 165.0
[M+K]+ 223.10949 150.3
[M+H-H2O]+ 167.14359 140.3
[M+HCOO]- 229.14453 164.3
[M+CH3COO]- 243.16018 184.4
[M+Na-2H]- 205.12100 147.4
[M]+ 184.14578 147.4
[M]- 184.14688 147.4
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