CID 46864123

Methyl 4-(hydroxymethyl)bicyclo[2.2.2]octane-1-carboxylate

Structural Information

Molecular Formula
C11H18O3
SMILES
COC(=O)C12CCC(CC1)(CC2)CO
InChI
InChI=1S/C11H18O3/c1-14-9(13)11-5-2-10(8-12,3-6-11)4-7-11/h12H,2-8H2,1H3
InChIKey
CNDFZCWNUACFHZ-UHFFFAOYSA-N
Compound name
methyl 4-(hydroxymethyl)bicyclo[2.2.2]octane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

142
Patents

198.1256 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.13288 148.1
[M+Na]+ 221.11482 152.2
[M-H]- 197.11832 143.3
[M+NH4]+ 216.15942 174.6
[M+K]+ 237.08876 150.2
[M+H-H2O]+ 181.12286 143.9
[M+HCOO]- 243.12380 157.5
[M+CH3COO]- 257.13945 184.8
[M+Na-2H]- 219.10027 159.2
[M]+ 198.12505 149.4
[M]- 198.12615 149.4
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

patents stripe