CID 502619

1,4-naphthalenedione, 2-methyl-3-undecyl-

Structural Information

Molecular Formula

C₂₂H₃₀O₂

SMILES

CCCCCCCCCCCC1=C(C(=O)C2=CC=CC=C2C1=O)C

InChI

InChI=1S/C22H30O2/c1-3-4-5-6-7-8-9-10-11-14-18-17(2)21(23)19-15-12-13-16-20(19)22(18)24/h12-13,15-16H,3-11,14H2,1-2H3

InChIKey

ANINJZDEPNDTPH-UHFFFAOYSA-N

Compound name

2-methyl-3-undecylnaphthalene-1,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 6
Patents: 326.22458 Da
Monoisotopic Mass: 7.0
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]+	327.231856	182.0
[M+Na]+	349.213798	188.3
[M-H]-	325.217304	185.5
[M+NH4]+	344.258403	197.8
[M+K]+	365.187738	182.7
[M+H-H2O]+	309.221840	174.4
[M+HCOO]-	371.222781	201.3
[M+CH3COO]-	385.238431	215.2
[M+Na-2H]-	347.199246	182.6
[M]+	326.22403142	186.8
[M]-	326.22512858	186.8

Literature stripe

literature stripe

Patent stripe

patents stripe