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
3
Annotation Hits

12
References

10
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 170.6
[M+Na]+ 338.07876 181.9
[M-H]- 314.08226 175.7
[M+NH4]+ 333.12336 190.4
[M+K]+ 354.05270 175.1
[M+H-H2O]+ 298.08680 162.9
[M+HCOO]- 360.08774 185.7
[M+CH3COO]- 374.10339 182.1
[M+Na-2H]- 336.06421 174.7
[M]+ 315.08899 172.5
[M]- 315.09009 172.5
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

patents stripe