CID 23444

Hexacyclonate sodium

Structural Information

Molecular Formula

C₉H₁₆O₃

SMILES

C1CCC(CC1)(CC(=O)O)CO

InChI

InChI=1S/C9H16O3/c10-7-9(6-8(11)12)4-2-1-3-5-9/h10H,1-7H2,(H,11,12)

InChIKey

WMJPAYUKEVEBCN-UHFFFAOYSA-N

Compound name

2-[1-(hydroxymethyl)cyclohexyl]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 7
References: 263
Patents: 172.10994 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]+	173.11722	139.4
[M+Na]+	195.09916	148.0
[M+NH4]+	190.14376	148.1
[M+K]+	211.07310	141.6
[M-H]-	171.10266	139.2
[M+Na-2H]-	193.08461	143.9
[M]+	172.10939	140.3
[M]-	172.11049	140.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe