CID 380556

Nsc666169

Structural Information

Molecular Formula
C17H13N5O3
SMILES
C1=CC=C2C(=C1)C3=CC=CC=C3C24C(=O)NC5NNC(=O)C(=O)N5N4
InChI
InChI=1S/C17H13N5O3/c23-13-14(24)22-16(20-19-13)18-15(25)17(21-22)11-7-3-1-5-9(11)10-6-2-4-8-12(10)17/h1-8,16,20-21H,(H,18,25)(H,19,23)
InChIKey
FICZWHRZQXPBFS-UHFFFAOYSA-N
Compound name
spiro[2,6,9,9a-tetrahydro-1H-[1,2,4]triazino[4,3-b][1,2,4]triazine-7,9'-fluorene]-3,4,8-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

335.10184 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.10912 181.2
[M+Na]+ 358.09106 190.4
[M-H]- 334.09456 178.0
[M+NH4]+ 353.13566 192.0
[M+K]+ 374.06500 180.7
[M+H-H2O]+ 318.09910 171.0
[M+HCOO]- 380.10004 185.4
[M+CH3COO]- 394.11569 187.5
[M+Na-2H]- 356.07651 184.3
[M]+ 335.10129 172.3
[M]- 335.10239 172.3
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.