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
2
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]+ 185.153606 144.5
[M+Na]+ 207.135548 150.7
[M-H]- 183.139054 144.7
[M+NH4]+ 202.180153 165.0
[M+K]+ 223.109488 150.3
[M+H-H2O]+ 167.143590 140.3
[M+HCOO]- 229.144531 164.3
[M+CH3COO]- 243.160181 184.4
[M+Na-2H]- 205.120996 147.4
[M]+ 184.14578142 147.4
[M]- 184.14687858 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