CID 155821268

2445785-14-6

Structural Information

Molecular Formula
C8H12O4
SMILES
C1COC2(CC1(C2)CO)C(=O)O
InChI
InChI=1S/C8H12O4/c9-5-7-1-2-12-8(3-7,4-7)6(10)11/h9H,1-5H2,(H,10,11)
InChIKey
UEEMEIJTBHZDNS-UHFFFAOYSA-N
Compound name
5-(hydroxymethyl)-2-oxabicyclo[3.1.1]heptane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

172.07356 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.08084 145.0
[M+Na]+ 195.06278 149.6
[M-H]- 171.06628 142.3
[M+NH4]+ 190.10738 163.7
[M+K]+ 211.03672 152.3
[M+H-H2O]+ 155.07082 137.7
[M+HCOO]- 217.07176 154.7
[M+CH3COO]- 231.08741 179.8
[M+Na-2H]- 193.04823 156.6
[M]+ 172.07301 156.1
[M]- 172.07411 156.1
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.