CID 71360203

Refchem:526072

Structural Information

Molecular Formula
C13H22O4
SMILES
CCCCC(CCC)OC(=O)C(=C)CC(=O)O
InChI
InChI=1S/C13H22O4/c1-4-6-8-11(7-5-2)17-13(16)10(3)9-12(14)15/h11H,3-9H2,1-2H3,(H,14,15)
InChIKey
GIRJEIMINMHXQS-UHFFFAOYSA-N
Compound name
3-octan-4-yloxycarbonylbut-3-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

67
References

128
Patents

242.15181 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.15909 159.7
[M+Na]+ 265.14103 163.6
[M-H]- 241.14453 157.6
[M+NH4]+ 260.18563 176.2
[M+K]+ 281.11497 162.7
[M+H-H2O]+ 225.14907 154.2
[M+HCOO]- 287.15001 177.3
[M+CH3COO]- 301.16566 193.6
[M+Na-2H]- 263.12648 157.7
[M]+ 242.15126 162.8
[M]- 242.15236 162.8
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.