CID 138040155

1-(hydroxymethyl)-3-methyl-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid

Structural Information

Molecular Formula
C8H12O4
SMILES
CC1C2(CC(C2)(O1)CO)C(=O)O
InChI
InChI=1S/C8H12O4/c1-5-8(6(10)11)2-7(3-8,4-9)12-5/h5,9H,2-4H2,1H3,(H,10,11)
InChIKey
OXVCEMMNWPCGPB-UHFFFAOYSA-N
Compound name
1-(hydroxymethyl)-3-methyl-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

172.07356 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.08084 132.5
[M+Na]+ 195.06278 134.6
[M+NH4]+ 190.10738 139.3
[M+K]+ 211.03672 133.7
[M-H]- 171.06628 126.8
[M+Na-2H]- 193.04823 129.1
[M]+ 172.07301 129.9
[M]- 172.07411 129.9
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.