CID 296747

Bicyclo[2.1.1]hexane-5-carboxylic acid

Structural Information

Molecular Formula

C₇H₁₀O₂

SMILES

C1CC2CC1C2C(=O)O

InChI

InChI=1S/C7H10O2/c8-7(9)6-4-1-2-5(6)3-4/h4-6H,1-3H2,(H,8,9)

InChIKey

KKKDENVWNGCLOT-UHFFFAOYSA-N

Compound name

bicyclo[2.1.1]hexane-5-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 126.06808 Da
Monoisotopic Mass: 1.4
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]+	127.07536	119.3
[M+Na]+	149.05730	122.5
[M+NH4]+	144.10190	125.2
[M+K]+	165.03124	123.7
[M-H]-	125.06080	114.0
[M+Na-2H]-	147.04275	115.2
[M]+	126.06753	116.7
[M]-	126.06863	116.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe