CID 95650

627-92-9

Structural Information

Molecular Formula

C₈H₁₈O₃

SMILES

CC(C)CCOCC(CO)O

InChI

InChI=1S/C8H18O3/c1-7(2)3-4-11-6-8(10)5-9/h7-10H,3-6H2,1-2H3

InChIKey

AIOHBDYXYKMBIF-UHFFFAOYSA-N

Compound name

3-(3-methylbutoxy)propane-1,2-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 350
Patents: 162.1256 Da
Monoisotopic Mass: 0.5
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]+	163.13288	137.4
[M+Na]+	185.11482	145.3
[M+NH4]+	180.15942	143.7
[M+K]+	201.08876	141.7
[M-H]-	161.11832	134.9
[M+Na-2H]-	183.10027	138.6
[M]+	162.12505	137.4
[M]-	162.12615	137.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe