CID 6437467

Methyl alpha-ionylacetate

Structural Information

Molecular Formula
C16H26O2
SMILES
CC1=CCCC(C1/C=C(\C)/C(C)OC(=O)C)(C)C
InChI
InChI=1S/C16H26O2/c1-11-8-7-9-16(5,6)15(11)10-12(2)13(3)18-14(4)17/h8,10,13,15H,7,9H2,1-6H3/b12-10+
InChIKey
TYUPZTIJMKMYHL-ZRDIBKRKSA-N
Compound name
[(E)-3-methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl] acetate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

44
Patents

250.19328 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.20056 162.4
[M+Na]+ 273.18250 172.2
[M+NH4]+ 268.22710 170.9
[M+K]+ 289.15644 164.9
[M-H]- 249.18600 163.2
[M+Na-2H]- 271.16795 166.6
[M]+ 250.19273 164.0
[M]- 250.19383 164.0
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