CID 3088116

1h,6h-1,2,4-triazolo(1',5':1,2)pyrimido(5,4-b)indol-5-one, 1-phenyl-

Structural Information

Molecular Formula
C17H11N5O
SMILES
C1=CC=C(C=C1)N2C=NN3C2=NC4=C(C3=O)NC5=CC=CC=C54
InChI
InChI=1S/C17H11N5O/c23-16-15-14(12-8-4-5-9-13(12)19-15)20-17-21(10-18-22(16)17)11-6-2-1-3-7-11/h1-10,19H
InChIKey
RTXXSBPQLSKQJE-UHFFFAOYSA-N
Compound name
14-phenyl-8,11,12,14,16-pentazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,15-hexaen-10-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.09637 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.10365 168.2
[M+Na]+ 324.08559 182.5
[M-H]- 300.08909 172.3
[M+NH4]+ 319.13019 182.5
[M+K]+ 340.05953 174.1
[M+H-H2O]+ 284.09363 158.2
[M+HCOO]- 346.09457 187.1
[M+CH3COO]- 360.11022 180.0
[M+Na-2H]- 322.07104 174.9
[M]+ 301.09582 172.0
[M]- 301.09692 172.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.