CID 135493879

Nsc666171

Structural Information

Molecular Formula
C31H22N6O3
SMILES
C1=CC=C(C=C1)C2=N/C(=C\C3=CC=C(C=C3)O)/C(=O)NN2C4=NNC5(C6=CC=CC=C6C7=CC=CC=C75)C(=O)N4
InChI
InChI=1S/C31H22N6O3/c38-21-16-14-19(15-17-21)18-26-28(39)35-37(27(32-26)20-8-2-1-3-9-20)30-33-29(40)31(36-34-30)24-12-6-4-10-22(24)23-11-5-7-13-25(23)31/h1-18,36,38H,(H,35,39)(H,33,34,40)/b26-18-
InChIKey
YBFNCFNHNUCSIP-ITYLOYPMSA-N
Compound name
3-[(5Z)-5-[(4-hydroxyphenyl)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

526.17535 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.18263 230.1
[M+Na]+ 549.16457 237.3
[M-H]- 525.16807 234.1
[M+NH4]+ 544.20917 229.4
[M+K]+ 565.13851 224.5
[M+H-H2O]+ 509.17261 214.3
[M+HCOO]- 571.17355 233.0
[M+CH3COO]- 585.18920 232.5
[M+Na-2H]- 547.15002 229.5
[M]+ 526.17480 221.3
[M]- 526.17590 221.3
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.