CID 71119

Febuprol

Structural Information

Molecular Formula

C₁₃H₂₀O₃

SMILES

CCCCOCC(COC1=CC=CC=C1)O

InChI

InChI=1S/C13H20O3/c1-2-3-9-15-10-12(14)11-16-13-7-5-4-6-8-13/h4-8,12,14H,2-3,9-11H2,1H3

InChIKey

WBLXZPHICYCDGN-UHFFFAOYSA-N

Compound name

1-butoxy-3-phenoxypropan-2-ol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 3
References: 180
Patents: 224.14125 Da
Monoisotopic Mass: 2.4
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]+	225.14853	153.1
[M+Na]+	247.13047	157.9
[M-H]-	223.13397	154.5
[M+NH4]+	242.17507	170.4
[M+K]+	263.10441	156.2
[M+H-H2O]+	207.13851	146.5
[M+HCOO]-	269.13945	174.5
[M+CH3COO]-	283.15510	187.6
[M+Na-2H]-	245.11592	157.3
[M]+	224.14070	156.3
[M]-	224.14180	156.3

Literature stripe

literature stripe

Patent stripe

patents stripe