CID 118561533

2-(4-(methoxycarbonyl)bicyclo[2.2.2]octan-1-yl)acetic acid

Structural Information

Molecular Formula
C12H18O4
SMILES
COC(=O)C12CCC(CC1)(CC2)CC(=O)O
InChI
InChI=1S/C12H18O4/c1-16-10(15)12-5-2-11(3-6-12,4-7-12)8-9(13)14/h2-8H2,1H3,(H,13,14)
InChIKey
APPMGRHYDWAQOV-UHFFFAOYSA-N
Compound name
2-(4-methoxycarbonyl-1-bicyclo[2.2.2]octanyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

226.12051 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.12779 151.7
[M+Na]+ 249.10973 158.7
[M+NH4]+ 244.15433 163.1
[M+K]+ 265.08367 150.1
[M-H]- 225.11323 147.6
[M+Na-2H]- 247.09518 150.3
[M]+ 226.11996 151.5
[M]- 226.12106 151.5
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

patents stripe