CID 5958371

2,4-hexadienyl methylbutyrate

Structural Information

Molecular Formula
C11H18O2
SMILES
C/C=C/C=C/COC(=O)CC(C)C
InChI
InChI=1S/C11H18O2/c1-4-5-6-7-8-13-11(12)9-10(2)3/h4-7,10H,8-9H2,1-3H3/b5-4+,7-6+
InChIKey
REOXEEUZRQJYKG-YTXTXJHMSA-N
Compound name
[(2E,4E)-hexa-2,4-dienyl] 3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

182.13068 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.137956 144.2
[M+Na]+ 205.119898 150.1
[M-H]- 181.123404 144.0
[M+NH4]+ 200.164503 164.4
[M+K]+ 221.093838 148.7
[M+H-H2O]+ 165.127940 139.3
[M+HCOO]- 227.128881 165.6
[M+CH3COO]- 241.144531 183.2
[M+Na-2H]- 203.105346 146.3
[M]+ 182.13013142 146.7
[M]- 182.13122858 146.7
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.