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]+ 195.13796 157.3
[M+Na]+ 217.11990 158.9
[M-H]- 193.12340 160.9
[M+NH4]+ 212.16450 162.0
[M+K]+ 233.09384 164.0
[M+H-H2O]+ 177.12794 143.7
[M+HCOO]- 239.12888 166.3
[M+CH3COO]- 253.14453 209.1
[M+Na-2H]- 215.10535 161.6
[M]+ 194.13013 177.9
[M]- 194.13123 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