CID 139597359

Dithianon roi 8(2)

Structural Information

Molecular Formula
C14H5N3O2
SMILES
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)NC(=C3C#N)C#N
InChI
InChI=1S/C14H5N3O2/c15-5-9-10(6-16)17-12-11(9)13(18)7-3-1-2-4-8(7)14(12)19/h1-4,17H
InChIKey
URCKDZGKBARMTM-UHFFFAOYSA-N
Compound name
4,9-dioxo-1H-benzo[f]indole-2,3-dicarbonitrile
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

247.03818 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.04546 168.9
[M+Na]+ 270.02740 181.9
[M-H]- 246.03090 171.2
[M+NH4]+ 265.07200 181.5
[M+K]+ 286.00134 172.6
[M+H-H2O]+ 230.03544 153.6
[M+HCOO]- 292.03638 178.7
[M+CH3COO]- 306.05203 175.8
[M+Na-2H]- 268.01285 169.5
[M]+ 247.03763 160.6
[M]- 247.03873 160.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.