CID 135254183

3-cyclohexylbicyclo[1.1.1]pentane-1-carboxylic acid

Structural Information

Molecular Formula
C12H18O2
SMILES
C1CCC(CC1)C23CC(C2)(C3)C(=O)O
InChI
InChI=1S/C12H18O2/c13-10(14)12-6-11(7-12,8-12)9-4-2-1-3-5-9/h9H,1-8H2,(H,13,14)
InChIKey
GJYVHZYPEQPASM-UHFFFAOYSA-N
Compound name
3-cyclohexylbicyclo[1.1.1]pentane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

194.13068 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.137956 157.3
[M+Na]+ 217.119898 158.9
[M-H]- 193.123404 160.9
[M+NH4]+ 212.164503 162.0
[M+K]+ 233.093838 164.0
[M+H-H2O]+ 177.127940 143.7
[M+HCOO]- 239.128881 166.3
[M+CH3COO]- 253.144531 209.1
[M+Na-2H]- 215.105346 161.6
[M]+ 194.13013142 177.9
[M]- 194.13122858 177.9
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