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

4
Patents

126.06808 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 127.07536 130.5
[M+Na]+ 149.05730 136.3
[M-H]- 125.06080 130.7
[M+NH4]+ 144.10190 152.6
[M+K]+ 165.03124 137.9
[M+H-H2O]+ 109.06534 124.2
[M+HCOO]- 171.06628 147.6
[M+CH3COO]- 185.08193 175.2
[M+Na-2H]- 147.04275 136.2
[M]+ 126.06753 141.7
[M]- 126.06863 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