CID 51862

4-(4-acetyl-1-naphthyloxy)-2-butyn-1-ol

Structural Information

Molecular Formula

C₁₆H₁₄O₃

SMILES

CC(=O)C1=CC=C(C2=CC=CC=C21)OCC#CCO

InChI

InChI=1S/C16H14O3/c1-12(18)13-8-9-16(19-11-5-4-10-17)15-7-3-2-6-14(13)15/h2-3,6-9,17H,10-11H2,1H3

InChIKey

XPTOYYZVLAKUGB-UHFFFAOYSA-N

Compound name

1-[4-(4-hydroxybut-2-ynoxy)naphthalen-1-yl]ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 254.0943 Da
Monoisotopic Mass: 2.2
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]+	255.101576	161.3
[M+Na]+	277.083518	171.7
[M-H]-	253.087024	162.7
[M+NH4]+	272.128123	176.9
[M+K]+	293.057458	164.9
[M+H-H2O]+	237.091560	149.2
[M+HCOO]-	299.092501	176.3
[M+CH3COO]-	313.108151	199.6
[M+Na-2H]-	275.068966	164.6
[M]+	254.09375142	157.8
[M]-	254.09484858	157.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.