CID 231089

Q 29 2-hydroxy-3-isobutyl-1,4-naphthoquinone

Structural Information

Molecular Formula

C₁₄H₁₄O₃

SMILES

CC(C)CC1=C(C2=CC=CC=C2C(=O)C1=O)O

InChI

InChI=1S/C14H14O3/c1-8(2)7-11-12(15)9-5-3-4-6-10(9)13(16)14(11)17/h3-6,8,15H,7H2,1-2H3

InChIKey

BEGVWBOIQDFPDO-UHFFFAOYSA-N

Compound name

4-hydroxy-3-(2-methylpropyl)naphthalene-1,2-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 3
Patents: 230.0943 Da
Monoisotopic Mass: 2.5
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]+	231.10158	148.2
[M+Na]+	253.08352	157.3
[M-H]-	229.08702	152.0
[M+NH4]+	248.12812	167.3
[M+K]+	269.05746	153.9
[M+H-H2O]+	213.09156	142.7
[M+HCOO]-	275.09250	168.1
[M+CH3COO]-	289.10815	191.7
[M+Na-2H]-	251.06897	151.8
[M]+	230.09375	149.3
[M]-	230.09485	149.3

Literature stripe

literature stripe

Patent stripe

patents stripe