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]+ 183.13796 144.2
[M+Na]+ 205.11990 150.1
[M-H]- 181.12340 144.0
[M+NH4]+ 200.16450 164.4
[M+K]+ 221.09384 148.7
[M+H-H2O]+ 165.12794 139.3
[M+HCOO]- 227.12888 165.6
[M+CH3COO]- 241.14453 183.2
[M+Na-2H]- 203.10535 146.3
[M]+ 182.13013 146.7
[M]- 182.13123 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.