CID 71374602

4-(6-hydroxy-2-naphthalenyl)-2-butanone

Structural Information

Molecular Formula

C₁₄H₁₄O₂

SMILES

CC(=O)CCC1=CC2=C(C=C1)C=C(C=C2)O

InChI

InChI=1S/C14H14O2/c1-10(15)2-3-11-4-5-13-9-14(16)7-6-12(13)8-11/h4-9,16H,2-3H2,1H3

InChIKey

MLTSMDXZECLWCK-UHFFFAOYSA-N

Compound name

4-(6-hydroxynaphthalen-2-yl)butan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 214.09938 Da
Monoisotopic Mass: 2.8
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]+	215.10666	146.3
[M+Na]+	237.08860	154.4
[M-H]-	213.09210	149.7
[M+NH4]+	232.13320	165.6
[M+K]+	253.06254	150.7
[M+H-H2O]+	197.09664	140.4
[M+HCOO]-	259.09758	167.3
[M+CH3COO]-	273.11323	187.6
[M+Na-2H]-	235.07405	152.1
[M]+	214.09883	147.3
[M]-	214.09993	147.3

Literature stripe

literature stripe

Patent stripe

patents stripe