CID 165647806

2751610-93-0

Structural Information

Molecular Formula

C₈H₁₂O₂

SMILES

C1C2CC1(C2)CCC(=O)O

InChI

InChI=1S/C8H12O2/c9-7(10)1-2-8-3-6(4-8)5-8/h6H,1-5H2,(H,9,10)

InChIKey

YMAOWXDXGCVBPU-UHFFFAOYSA-N

Compound name

3-(1-bicyclo[1.1.1]pentanyl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 140.08372 Da
Monoisotopic Mass: 1.6
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]+	141.090996	145.1
[M+Na]+	163.072938	148.2
[M-H]-	139.076444	147.2
[M+NH4]+	158.117543	150.4
[M+K]+	179.046878	154.2
[M+H-H2O]+	123.080980	131.7
[M+HCOO]-	185.081921	157.1
[M+CH3COO]-	199.097571	202.9
[M+Na-2H]-	161.058386	150.7
[M]+	140.08317142	169.3
[M]-	140.08426858	169.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe