CID 143291

1,2-cyclobutanedimethanol

Structural Information

Molecular Formula

C₆H₁₂O₂

SMILES

C1CC(C1CO)CO

InChI

InChI=1S/C6H12O2/c7-3-5-1-2-6(5)4-8/h5-8H,1-4H2

InChIKey

GAADRFVRUBFCML-UHFFFAOYSA-N

Compound name

[2-(hydroxymethyl)cyclobutyl]methanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 523
Patents: 116.08373 Da
Monoisotopic Mass: -0.1
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]+	117.09101	121.8
[M+Na]+	139.07295	127.3
[M-H]-	115.07645	122.8
[M+NH4]+	134.11755	136.7
[M+K]+	155.04689	129.2
[M+H-H2O]+	99.080990	112.6
[M+HCOO]-	161.08193	141.4
[M+CH3COO]-	175.09758	168.8
[M+Na-2H]-	137.05840	127.0
[M]+	116.08318	128.3
[M]-	116.08428	128.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe