CID 137944758

3-(2-phenylethyl)bicyclo[1.1.1]pentane-1-carboxylic acid

Structural Information

Molecular Formula
C14H16O2
SMILES
C1C2(CC1(C2)C(=O)O)CCC3=CC=CC=C3
InChI
InChI=1S/C14H16O2/c15-12(16)14-8-13(9-14,10-14)7-6-11-4-2-1-3-5-11/h1-5H,6-10H2,(H,15,16)
InChIKey
WPCASXOVMOESIN-UHFFFAOYSA-N
Compound name
3-(2-phenylethyl)bicyclo[1.1.1]pentane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

216.11504 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.12232 164.8
[M+Na]+ 239.10426 168.3
[M-H]- 215.10776 169.1
[M+NH4]+ 234.14886 169.1
[M+K]+ 255.07820 172.5
[M+H-H2O]+ 199.11230 150.5
[M+HCOO]- 261.11324 176.5
[M+CH3COO]- 275.12889 212.6
[M+Na-2H]- 237.08971 170.2
[M]+ 216.11449 189.1
[M]- 216.11559 189.1
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.