CID 135542152

Nsc666170

Structural Information

Molecular Formula
C31H21ClN6O2
SMILES
C1=CC=C(C=C1)C2=N/C(=C\C3=CC=C(C=C3)Cl)/C(=O)NN2C4=NNC5(C6=CC=CC=C6C7=CC=CC=C75)C(=O)N4
InChI
InChI=1S/C31H21ClN6O2/c32-21-16-14-19(15-17-21)18-26-28(39)36-38(27(33-26)20-8-2-1-3-9-20)30-34-29(40)31(37-35-30)24-12-6-4-10-22(24)23-11-5-7-13-25(23)31/h1-18,37H,(H,36,39)(H,34,35,40)/b26-18-
InChIKey
QETSMULIVAOTPT-ITYLOYPMSA-N
Compound name
3-[(5Z)-5-[(4-chlorophenyl)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

544.1415 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 545.14878 232.9
[M+Na]+ 567.13072 241.4
[M-H]- 543.13422 237.4
[M+NH4]+ 562.17532 233.0
[M+K]+ 583.10466 227.8
[M+H-H2O]+ 527.13876 216.1
[M+HCOO]- 589.13970 232.6
[M+CH3COO]- 603.15535 235.6
[M+Na-2H]- 565.11617 231.6
[M]+ 544.14095 226.5
[M]- 544.14205 226.5
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.