CID 6410730

1,2,3-triazolo(4',5':5,6)pyrido(2,1-b)quinazolin-11(1h)-one, 9-chloro-

Structural Information

Molecular Formula
C12H6ClN5O
SMILES
C1=CC2=C(C=C1Cl)C(=O)N3C(=N2)C=CC4=NNN=C43
InChI
InChI=1S/C12H6ClN5O/c13-6-1-2-8-7(5-6)12(19)18-10(14-8)4-3-9-11(18)16-17-15-9/h1-5H,(H,15,16,17)
InChIKey
YBZBDUMYGCNHRH-UHFFFAOYSA-N
Compound name
6-chloro-2,10,12,13,14-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),4,6,11,14,16-heptaen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

271.0261 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.03338 156.8
[M+Na]+ 294.01532 173.1
[M-H]- 270.01882 157.0
[M+NH4]+ 289.05992 171.9
[M+K]+ 309.98926 164.6
[M+H-H2O]+ 254.02336 147.5
[M+HCOO]- 316.02430 170.5
[M+CH3COO]- 330.03995 169.1
[M+Na-2H]- 292.00077 167.0
[M]+ 271.02555 162.5
[M]- 271.02665 162.5
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.