CID 11297945

Bicyclo[1.1.1]pentane-1-carboxylic acid

Structural Information

Molecular Formula
C6H8O2
SMILES
C1C2CC1(C2)C(=O)O
InChI
InChI=1S/C6H8O2/c7-5(8)6-1-4(2-6)3-6/h4H,1-3H2,(H,7,8)
InChIKey
ORCXPYPDHLVQFP-UHFFFAOYSA-N
Compound name
bicyclo[1.1.1]pentane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

880
Patents

112.05243 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 113.059706 136.8
[M+Na]+ 135.041648 140.6
[M-H]- 111.045154 139.2
[M+NH4]+ 130.086253 143.0
[M+K]+ 151.015588 146.9
[M+H-H2O]+ 95.049690 123.8
[M+HCOO]- 157.050631 149.4
[M+CH3COO]- 171.066281 198.5
[M+Na-2H]- 133.027096 143.4
[M]+ 112.05188142 160.5
[M]- 112.05297858 160.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe