CID 15579844

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

Structural Information

Molecular Formula

C₁₂H₁₂O₂

SMILES

C1C2(CC1(C2)C(=O)O)C3=CC=CC=C3

InChI

InChI=1S/C12H12O2/c13-10(14)12-6-11(7-12,8-12)9-4-2-1-3-5-9/h1-5H,6-8H2,(H,13,14)

InChIKey

MVSLMXUOSHYKID-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 74
Patents: 188.08372 Da
Monoisotopic Mass: 2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	189.090996	156.6
[M+Na]+	211.072938	160.8
[M-H]-	187.076444	161.3
[M+NH4]+	206.117543	161.9
[M+K]+	227.046878	165.4
[M+H-H2O]+	171.080980	142.7
[M+HCOO]-	233.081921	168.9
[M+CH3COO]-	247.097571	208.2
[M+Na-2H]-	209.058386	163.0
[M]+	188.08317142	180.5
[M]-	188.08426858	180.5

Literature stripe

literature stripe

Patent stripe

patents stripe