CID 49767356

2-(5-acetyl-4-methyl-2-thienyl)naphthalene-1,4-dione

Structural Information

Molecular Formula
C17H12O3S
SMILES
CC1=C(SC(=C1)C2=CC(=O)C3=CC=CC=C3C2=O)C(=O)C
InChI
InChI=1S/C17H12O3S/c1-9-7-15(21-17(9)10(2)18)13-8-14(19)11-5-3-4-6-12(11)16(13)20/h3-8H,1-2H3
InChIKey
NLHLLWPCELRKNU-UHFFFAOYSA-N
Compound name
2-(5-acetyl-4-methylthiophen-2-yl)naphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

296.05072 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.05800 165.5
[M+Na]+ 319.03994 176.2
[M-H]- 295.04344 174.4
[M+NH4]+ 314.08454 184.8
[M+K]+ 335.01388 171.3
[M+H-H2O]+ 279.04798 159.8
[M+HCOO]- 341.04892 183.2
[M+CH3COO]- 355.06457 203.0
[M+Na-2H]- 317.02539 164.6
[M]+ 296.05017 170.0
[M]- 296.05127 170.0
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.