CID 49767352

2-(5-acetyl-1h-pyrrol-2-yl)-1,4-naphthoquinone

Structural Information

Molecular Formula
C17H13NO3
SMILES
CC(=O)C1=CC=C(N1C)C2=CC(=O)C3=CC=CC=C3C2=O
InChI
InChI=1S/C17H13NO3/c1-10(19)14-7-8-15(18(14)2)13-9-16(20)11-5-3-4-6-12(11)17(13)21/h3-9H,1-2H3
InChIKey
UGSBTGXHNXONPY-UHFFFAOYSA-N
Compound name
2-(5-acetyl-1-methylpyrrol-2-yl)naphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

279.08954 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.09682 161.6
[M+Na]+ 302.07876 172.1
[M-H]- 278.08226 169.0
[M+NH4]+ 297.12336 179.5
[M+K]+ 318.05270 167.5
[M+H-H2O]+ 262.08680 154.4
[M+HCOO]- 324.08774 182.9
[M+CH3COO]- 338.10339 202.0
[M+Na-2H]- 300.06421 162.9
[M]+ 279.08899 163.9
[M]- 279.09009 163.9
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.