CID 6427141

Lyratyl acetate

Structural Information

Molecular Formula
C12H18O2
SMILES
CC(=C)C(C=C)/C=C(\C)/COC(=O)C
InChI
InChI=1S/C12H18O2/c1-6-12(9(2)3)7-10(4)8-14-11(5)13/h6-7,12H,1-2,8H2,3-5H3/b10-7+
InChIKey
MYZPBDIATBBLPX-JXMROGBWSA-N
Compound name
[(2E)-4-ethenyl-2,5-dimethylhexa-2,5-dienyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

194.13068 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.13796 146.4
[M+Na]+ 217.11990 151.7
[M-H]- 193.12340 146.3
[M+NH4]+ 212.16450 165.9
[M+K]+ 233.09384 150.3
[M+H-H2O]+ 177.12794 141.6
[M+HCOO]- 239.12888 165.7
[M+CH3COO]- 253.14453 187.7
[M+Na-2H]- 215.10535 145.6
[M]+ 194.13013 147.4
[M]- 194.13123 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

literature stripe

Patent stripe

patents stripe