CID 118941203

1886967-55-0

Structural Information

Molecular Formula

C₉H₁₄O₂

SMILES

CC(C)C12CC(C1)(C2)C(=O)O

InChI

InChI=1S/C9H14O2/c1-6(2)8-3-9(4-8,5-8)7(10)11/h6H,3-5H2,1-2H3,(H,10,11)

InChIKey

RCGCBNNYMJTCTB-UHFFFAOYSA-N

Compound name

3-propan-2-ylbicyclo[1.1.1]pentane-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 46
Patents: 154.09938 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]+	155.106656	158.8
[M+Na]+	177.088598	161.8
[M-H]-	153.092104	161.0
[M+NH4]+	172.133203	164.9
[M+K]+	193.062538	167.5
[M+H-H2O]+	137.096640	146.4
[M+HCOO]-	199.097581	169.3
[M+CH3COO]-	213.113231	205.6
[M+Na-2H]-	175.074046	162.8
[M]+	154.09883142	182.7
[M]-	154.09992858	182.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe