CID 91748889

(e)-lyratyl propanoate

Structural Information

Molecular Formula
C13H20O2
SMILES
CCC(=O)OC/C(=C/C(C=C)C(=C)C)/C
InChI
InChI=1S/C13H20O2/c1-6-12(10(3)4)8-11(5)9-15-13(14)7-2/h6,8,12H,1,3,7,9H2,2,4-5H3/b11-8+
InChIKey
UYACSVLHQPEITQ-DHZHZOJOSA-N
Compound name
[(2E)-4-ethenyl-2,5-dimethylhexa-2,5-dienyl] propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

208.14633 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.153606 151.1
[M+Na]+ 231.135548 156.1
[M-H]- 207.139054 150.8
[M+NH4]+ 226.180153 170.0
[M+K]+ 247.109488 154.4
[M+H-H2O]+ 191.143590 146.2
[M+HCOO]- 253.144531 170.1
[M+CH3COO]- 267.160181 190.7
[M+Na-2H]- 229.120996 149.8
[M]+ 208.14578142 152.5
[M]- 208.14687858 152.5
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

No patent data available for this compound.