CID 135409126

Nsc658721

Structural Information

Molecular Formula
C30H20N6O2S2
SMILES
C1=CC=C2C(=C1)C3=CC=CC=C3C24C(=O)NC(=NN4)SSC5=NNC6(C7=CC=CC=C7C8=CC=CC=C86)C(=O)N5
InChI
InChI=1S/C30H20N6O2S2/c37-25-29(21-13-5-1-9-17(21)18-10-2-6-14-22(18)29)35-33-27(31-25)39-40-28-32-26(38)30(36-34-28)23-15-7-3-11-19(23)20-12-4-8-16-24(20)30/h1-16,35-36H,(H,31,33,37)(H,32,34,38)
InChIKey
YPHGNFUZJXVGOR-UHFFFAOYSA-N
Compound name
3-[(5-oxospiro[1,4-dihydro-1,2,4-triazine-6,9'-fluorene]-3-yl)disulfanyl]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

560.1089 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.11618 213.9
[M+Na]+ 583.09812 225.9
[M-H]- 559.10162 216.2
[M+NH4]+ 578.14272 221.1
[M+K]+ 599.07206 214.5
[M+H-H2O]+ 543.10616 205.6
[M+HCOO]- 605.10710 210.4
[M+CH3COO]- 619.12275 218.5
[M+Na-2H]- 581.08357 217.2
[M]+ 560.10835 212.6
[M]- 560.10945 212.6
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.