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

9
Patents

172.07356 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.080836 145.0
[M+Na]+ 195.062778 149.6
[M-H]- 171.066284 142.3
[M+NH4]+ 190.107383 163.7
[M+K]+ 211.036718 152.3
[M+H-H2O]+ 155.070820 137.7
[M+HCOO]- 217.071761 154.7
[M+CH3COO]- 231.087411 179.8
[M+Na-2H]- 193.048226 156.6
[M]+ 172.07301142 156.1
[M]- 172.07410858 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.