CID 72942015

Tu-100

Structural Information

Molecular Formula
C20H13NO3
SMILES
CN1C2C3=CC=CC=C3C(=O)C1C4=C2C(=O)C5=CC=CC=C5C4=O
InChI
InChI=1S/C20H13NO3/c1-21-16-10-6-2-3-7-11(10)20(24)17(21)15-14(16)18(22)12-8-4-5-9-13(12)19(15)23/h2-9,16-17H,1H3
InChIKey
KAYRGFYBCCETPE-UHFFFAOYSA-N
Compound name
20-methyl-20-azapentacyclo[10.7.1.02,11.04,9.013,18]icosa-2(11),4,6,8,13,15,17-heptaene-3,10,19-trione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

12
References

0
Patents

315.08954 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.09682 172.3
[M+Na]+ 338.07876 188.0
[M+NH4]+ 333.12336 182.2
[M+K]+ 354.05270 180.9
[M-H]- 314.08226 175.2
[M+Na-2H]- 336.06421 174.4
[M]+ 315.08899 175.5
[M]- 315.09009 175.5
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.