CID 3011755

2,3-dipropylnaphthalene-1,4-dione

Structural Information

Molecular Formula

C₁₆H₁₈O₂

SMILES

CCCC1=C(C(=O)C2=CC=CC=C2C1=O)CCC

InChI

InChI=1S/C16H18O2/c1-3-7-11-12(8-4-2)16(18)14-10-6-5-9-13(14)15(11)17/h5-6,9-10H,3-4,7-8H2,1-2H3

InChIKey

HGIDEPHLKJSVIW-UHFFFAOYSA-N

Compound name

2,3-dipropylnaphthalene-1,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 242.13068 Da
Monoisotopic Mass: 3.7
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]+	243.13796	153.8
[M+Na]+	265.11990	162.9
[M-H]-	241.12340	158.6
[M+NH4]+	260.16450	173.3
[M+K]+	281.09384	158.7
[M+H-H2O]+	225.12794	147.7
[M+HCOO]-	287.12888	175.3
[M+CH3COO]-	301.14453	197.2
[M+Na-2H]-	263.10535	157.9
[M]+	242.13013	156.6
[M]-	242.13123	156.6

Literature stripe

literature stripe

Patent stripe

patents stripe