CID 17775877

Pentane-1,1-diol

Structural Information

Molecular Formula

C₅H₁₂O₂

SMILES

CCCCC(O)O

InChI

InChI=1S/C5H12O2/c1-2-3-4-5(6)7/h5-7H,2-4H2,1H3

InChIKey

UWJJYHHHVWZFEP-UHFFFAOYSA-N

Compound name

pentane-1,1-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 7
References: 78385
Patents: 104.08373 Da
Monoisotopic Mass: 0.8
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]+	105.091006	122.3
[M+Na]+	127.072948	128.9
[M-H]-	103.076454	120.0
[M+NH4]+	122.117553	144.1
[M+K]+	143.046888	128.5
[M+H-H2O]+	87.080990	118.5
[M+HCOO]-	149.081931	142.9
[M+CH3COO]-	163.097581	163.6
[M+Na-2H]-	125.058396	127.6
[M]+	104.08318142	121.6
[M]-	104.08427858	121.6

Literature stripe

literature stripe

Patent stripe

patents stripe