CID 135493880

Nsc666172

Structural Information

Molecular Formula
C32H24N6O4
SMILES
COC1=C(C=CC(=C1)/C=C\2/C(=O)NN(C(=N2)C3=CC=CC=C3)C4=NNC5(C6=CC=CC=C6C7=CC=CC=C75)C(=O)N4)O
InChI
InChI=1S/C32H24N6O4/c1-42-27-18-19(15-16-26(27)39)17-25-29(40)36-38(28(33-25)20-9-3-2-4-10-20)31-34-30(41)32(37-35-31)23-13-7-5-11-21(23)22-12-6-8-14-24(22)32/h2-18,37,39H,1H3,(H,36,40)(H,34,35,41)/b25-17-
InChIKey
VYWHZZHEZRDFNN-UQQQWYQISA-N
Compound name
3-[(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-6-oxo-3-phenyl-1H-1,2,4-triazin-2-yl]spiro[1,4-dihydro-1,2,4-triazine-6,9'-fluorene]-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

556.1859 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.19318 237.4
[M+Na]+ 579.17512 244.4
[M-H]- 555.17862 241.5
[M+NH4]+ 574.21972 235.5
[M+K]+ 595.14906 232.6
[M+H-H2O]+ 539.18316 221.5
[M+HCOO]- 601.18410 239.9
[M+CH3COO]- 615.19975 239.4
[M+Na-2H]- 577.16057 235.8
[M]+ 556.18535 230.4
[M]- 556.18645 230.4
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.