CID 165947309

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

Structural Information

Molecular Formula
C13H20O2
SMILES
C1CCCC(CC1)C23CC(C2)(C3)C(=O)O
InChI
InChI=1S/C13H20O2/c14-11(15)13-7-12(8-13,9-13)10-5-3-1-2-4-6-10/h10H,1-9H2,(H,14,15)
InChIKey
UELAMFWYEBQMIE-UHFFFAOYSA-N
Compound name
3-cycloheptylbicyclo[1.1.1]pentane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

208.14633 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.15361 166.2
[M+Na]+ 231.13555 167.7
[M-H]- 207.13905 171.0
[M+NH4]+ 226.18015 170.5
[M+K]+ 247.10949 170.6
[M+H-H2O]+ 191.14359 156.5
[M+HCOO]- 253.14453 174.8
[M+CH3COO]- 267.16018 212.1
[M+Na-2H]- 229.12100 169.2
[M]+ 208.14578 183.6
[M]- 208.14688 183.6
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

No patent data available for this compound.