CID 301131

4-(hydroxymethyl)bicyclo[2.2.2]octane-1-carboxylic acid

Structural Information

Molecular Formula

C₁₀H₁₆O₃

SMILES

C1CC2(CCC1(CC2)CO)C(=O)O

InChI

InChI=1S/C10H16O3/c11-7-9-1-4-10(5-2-9,6-3-9)8(12)13/h11H,1-7H2,(H,12,13)

InChIKey

CPVMAYNPSFMOGK-UHFFFAOYSA-N

Compound name

4-(hydroxymethyl)bicyclo[2.2.2]octane-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 58
Patents: 184.10994 Da
Monoisotopic Mass: 0.7
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]+	185.11722	144.2
[M+Na]+	207.09916	148.5
[M-H]-	183.10266	138.3
[M+NH4]+	202.14376	170.6
[M+K]+	223.07310	145.8
[M+H-H2O]+	167.10720	140.7
[M+HCOO]-	229.10814	152.5
[M+CH3COO]-	243.12379	153.9
[M+Na-2H]-	205.08461	155.5
[M]+	184.10939	143.7
[M]-	184.11049	143.7

Literature stripe

literature stripe

Patent stripe

patents stripe