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]+ 209.153606 166.2
[M+Na]+ 231.135548 167.7
[M-H]- 207.139054 171.0
[M+NH4]+ 226.180153 170.5
[M+K]+ 247.109488 170.6
[M+H-H2O]+ 191.143590 156.5
[M+HCOO]- 253.144531 174.8
[M+CH3COO]- 267.160181 212.1
[M+Na-2H]- 229.120996 169.2
[M]+ 208.14578142 183.6
[M]- 208.14687858 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.