CID 165756060

3-(oxan-4-yl)bicyclo[1.1.1]pentane-1-carboxylic acid

Structural Information

Molecular Formula
C11H16O3
SMILES
C1COCCC1C23CC(C2)(C3)C(=O)O
InChI
InChI=1S/C11H16O3/c12-9(13)11-5-10(6-11,7-11)8-1-3-14-4-2-8/h8H,1-7H2,(H,12,13)
InChIKey
LDLMKPLBXIGQDH-UHFFFAOYSA-N
Compound name
3-(oxan-4-yl)bicyclo[1.1.1]pentane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

196.10994 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.11722 150.2
[M+Na]+ 219.09916 151.8
[M-H]- 195.10266 154.5
[M+NH4]+ 214.14376 153.9
[M+K]+ 235.07310 158.6
[M+H-H2O]+ 179.10720 136.7
[M+HCOO]- 241.10814 159.0
[M+CH3COO]- 255.12379 208.5
[M+Na-2H]- 217.08461 156.1
[M]+ 196.10939 172.1
[M]- 196.11049 172.1
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.