CID 5922604

Nsc627075

Structural Information

Molecular Formula

C₂₀H₁₆O₂

SMILES

CC1=C(C(=O)C2=CC=CC=C2C1=O)C/C=C/C3=CC=CC=C3

InChI

InChI=1S/C20H16O2/c1-14-16(13-7-10-15-8-3-2-4-9-15)20(22)18-12-6-5-11-17(18)19(14)21/h2-12H,13H2,1H3/b10-7+

InChIKey

LPXDOYLEJMCQJO-JXMROGBWSA-N

Compound name

2-methyl-3-[(E)-3-phenylprop-2-enyl]naphthalene-1,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 288.11502 Da
Monoisotopic Mass: 4.0
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]+	289.122296	166.3
[M+Na]+	311.104238	175.2
[M-H]-	287.107744	174.0
[M+NH4]+	306.148843	183.1
[M+K]+	327.078178	168.9
[M+H-H2O]+	271.112280	158.2
[M+HCOO]-	333.113221	187.9
[M+CH3COO]-	347.128871	203.7
[M+Na-2H]-	309.089686	170.4
[M]+	288.11447142	166.9
[M]-	288.11556858	166.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe