CID 24740399

Xylarinic acid b

Structural Information

Molecular Formula
C11H20O2
SMILES
CCC(C)CC(C)/C=C(\C)/C(=O)O
InChI
InChI=1S/C11H20O2/c1-5-8(2)6-9(3)7-10(4)11(12)13/h7-9H,5-6H2,1-4H3,(H,12,13)/b10-7+
InChIKey
JFYAXXZUKVGZAG-JXMROGBWSA-N
Compound name
(E)-2,4,6-trimethyloct-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

184.14633 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.15361 146.3
[M+Na]+ 207.13555 150.9
[M-H]- 183.13905 144.8
[M+NH4]+ 202.18015 165.5
[M+K]+ 223.10949 150.1
[M+H-H2O]+ 167.14359 141.7
[M+HCOO]- 229.14453 163.9
[M+CH3COO]- 243.16018 184.6
[M+Na-2H]- 205.12100 145.3
[M]+ 184.14578 146.4
[M]- 184.14688 146.4
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.