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]+ 173.080836 142.6
[M+Na]+ 195.062778 149.1
[M-H]- 171.066284 142.3
[M+NH4]+ 190.107383 164.6
[M+K]+ 211.036718 150.9
[M+H-H2O]+ 155.070820 138.2
[M+HCOO]- 217.071761 156.9
[M+CH3COO]- 231.087411 179.0
[M+Na-2H]- 193.048226 150.6
[M]+ 172.07301142 156.4
[M]- 172.07410858 156.4
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

No patent data available for this compound.