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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.12230 166.3
[M+Na]+ 311.10424 175.2
[M-H]- 287.10774 174.0
[M+NH4]+ 306.14884 183.1
[M+K]+ 327.07818 168.9
[M+H-H2O]+ 271.11228 158.2
[M+HCOO]- 333.11322 187.9
[M+CH3COO]- 347.12887 203.7
[M+Na-2H]- 309.08969 170.4
[M]+ 288.11447 166.9
[M]- 288.11557 166.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.