CID 296747

Bicyclo[2.1.1]hexane-5-carboxylic acid

Structural Information

Molecular Formula
C7H10O2
SMILES
C1CC2CC1C2C(=O)O
InChI
InChI=1S/C7H10O2/c8-7(9)6-4-1-2-5(6)3-4/h4-6H,1-3H2,(H,8,9)
InChIKey
KKKDENVWNGCLOT-UHFFFAOYSA-N
Compound name
bicyclo[2.1.1]hexane-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

126.06808 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 127.075356 130.5
[M+Na]+ 149.057298 136.3
[M-H]- 125.060804 130.7
[M+NH4]+ 144.101903 152.6
[M+K]+ 165.031238 137.9
[M+H-H2O]+ 109.065340 124.2
[M+HCOO]- 171.066281 147.6
[M+CH3COO]- 185.081931 175.2
[M+Na-2H]- 147.042746 136.2
[M]+ 126.06753142 141.7
[M]- 126.06862858 141.7
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

patents stripe