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]+ 248.045456 168.9
[M+Na]+ 270.027398 181.9
[M-H]- 246.030904 171.2
[M+NH4]+ 265.072003 181.5
[M+K]+ 286.001338 172.6
[M+H-H2O]+ 230.035440 153.6
[M+HCOO]- 292.036381 178.7
[M+CH3COO]- 306.052031 175.8
[M+Na-2H]- 268.012846 169.5
[M]+ 247.03763142 160.6
[M]- 247.03872858 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.