CID 113527

99769-56-9

Structural Information

Molecular Formula
C12H18O4
SMILES
C=C1CCC(CC1)COC(=O)CCC(=O)O
InChI
InChI=1S/C12H18O4/c1-9-2-4-10(5-3-9)8-16-12(15)7-6-11(13)14/h10H,1-8H2,(H,13,14)
InChIKey
AGRYPKJDKAJCRL-UHFFFAOYSA-N
Compound name
4-[(4-methylidenecyclohexyl)methoxy]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

226.12051 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.127786 151.6
[M+Na]+ 249.109728 155.4
[M-H]- 225.113234 152.6
[M+NH4]+ 244.154333 168.6
[M+K]+ 265.083668 153.8
[M+H-H2O]+ 209.117770 145.8
[M+HCOO]- 271.118711 168.8
[M+CH3COO]- 285.134361 186.7
[M+Na-2H]- 247.095176 151.8
[M]+ 226.11996142 149.2
[M]- 226.12105858 149.2
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.