CID 352277

1,5-diphenyl-2,3,6,7-tetrahydro-1h,5h-s-triazolo(1,2-a)-s-triazole-3,7-dione

Structural Information

Molecular Formula
C16H14N4O2
SMILES
C1=CC=C(C=C1)C2NC(=O)N3N2C(=O)NC3C4=CC=CC=C4
InChI
InChI=1S/C16H14N4O2/c21-15-17-13(11-7-3-1-4-8-11)19-16(22)18-14(20(15)19)12-9-5-2-6-10-12/h1-10,13-14H,(H,17,21)(H,18,22)
InChIKey
IKBJNVWTOSWDGY-UHFFFAOYSA-N
Compound name
1,5-diphenyl-1,2,5,6-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

294.11166 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.11894 168.6
[M+Na]+ 317.10088 176.8
[M-H]- 293.10438 172.0
[M+NH4]+ 312.14548 181.2
[M+K]+ 333.07482 169.9
[M+H-H2O]+ 277.10892 158.9
[M+HCOO]- 339.10986 183.1
[M+CH3COO]- 353.12551 178.1
[M+Na-2H]- 315.08633 167.9
[M]+ 294.11111 163.5
[M]- 294.11221 163.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.