CID 3016217

3-methylenepentane-1,5-diol

Structural Information

Molecular Formula

C₆H₁₂O₂

SMILES

C=C(CCO)CCO

InChI

InChI=1S/C6H12O2/c1-6(2-4-7)3-5-8/h7-8H,1-5H2

InChIKey

JUJHZOVDCJJUJK-UHFFFAOYSA-N

Compound name

3-methylidenepentane-1,5-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 815
Patents: 116.08373 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]+	117.091006	125.4
[M+Na]+	139.072948	131.9
[M-H]-	115.076454	122.9
[M+NH4]+	134.117553	146.7
[M+K]+	155.046888	130.6
[M+H-H2O]+	99.080990	121.4
[M+HCOO]-	161.081931	145.9
[M+CH3COO]-	175.097581	165.7
[M+Na-2H]-	137.058396	130.2
[M]+	116.08318142	124.4
[M]-	116.08427858	124.4

Literature stripe

literature stripe

Patent stripe

patents stripe