CID 47955

2-ethyl-1,3-butanediol

Structural Information

Molecular Formula

C₆H₁₄O₂

SMILES

CCC(CO)C(C)O

InChI

InChI=1S/C6H14O2/c1-3-6(4-7)5(2)8/h5-8H,3-4H2,1-2H3

InChIKey

JULNEFHJBRHDSM-UHFFFAOYSA-N

Compound name

2-ethylbutane-1,3-diol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 250
Patents: 118.09938 Da
Monoisotopic Mass: 0.4
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]+	119.106656	127.3
[M+Na]+	141.088598	133.2
[M-H]-	117.092104	124.8
[M+NH4]+	136.133203	148.5
[M+K]+	157.062538	133.0
[M+H-H2O]+	101.096640	123.3
[M+HCOO]-	163.097581	146.5
[M+CH3COO]-	177.113231	167.5
[M+Na-2H]-	139.074046	130.7
[M]+	118.09883142	126.3
[M]-	118.09992858	126.3

Literature stripe

literature stripe

Patent stripe

patents stripe