CID 136734738

Ns00117223

Structural Information

Molecular Formula
C18H13N3O2
SMILES
C1CN2C(=NC3=CC=CC=C3C2=O)C4=C1C5=C(N4)C=CC=C5O
InChI
InChI=1S/C18H13N3O2/c22-14-7-3-6-13-15(14)11-8-9-21-17(16(11)19-13)20-12-5-2-1-4-10(12)18(21)23/h1-7,19,22H,8-9H2
InChIKey
HOKAQDWBHPUJBU-UHFFFAOYSA-N
Compound name
8-hydroxy-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15,17,19-octaen-14-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

303.10077 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.108046 168.2
[M+Na]+ 326.089988 180.4
[M-H]- 302.093494 170.1
[M+NH4]+ 321.134593 183.8
[M+K]+ 342.063928 172.0
[M+H-H2O]+ 286.098030 159.2
[M+HCOO]- 348.098971 182.7
[M+CH3COO]- 362.114621 178.9
[M+Na-2H]- 324.075436 175.7
[M]+ 303.10022142 168.9
[M]- 303.10131858 168.9
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.