CID 49767349

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

Structural Information

Molecular Formula
C16H11NO3
SMILES
CC(=O)C1=CC=C(N1)C2=CC(=O)C3=CC=CC=C3C2=O
InChI
InChI=1S/C16H11NO3/c1-9(18)13-6-7-14(17-13)12-8-15(19)10-4-2-3-5-11(10)16(12)20/h2-8,17H,1H3
InChIKey
MHTVANOCEZRMPP-UHFFFAOYSA-N
Compound name
2-(5-acetyl-1H-pyrrol-2-yl)naphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

265.07388 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.08116 157.9
[M+Na]+ 288.06310 167.5
[M-H]- 264.06660 163.8
[M+NH4]+ 283.10770 175.4
[M+K]+ 304.03704 162.3
[M+H-H2O]+ 248.07114 151.0
[M+HCOO]- 310.07208 178.2
[M+CH3COO]- 324.08773 195.4
[M+Na-2H]- 286.04855 160.0
[M]+ 265.07333 157.7
[M]- 265.07443 157.7
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.