CID 3071989

Brn 4756415

Structural Information

Molecular Formula
C16H15N3O2
SMILES
C1C(=O)N(CC(=O)NC2=CC=CC=C2N1)C3=CC=CC=C3
InChI
InChI=1S/C16H15N3O2/c20-15-11-19(12-6-2-1-3-7-12)16(21)10-17-13-8-4-5-9-14(13)18-15/h1-9,17H,10-11H2,(H,18,20)
InChIKey
QGHUKSNEKFYOOT-UHFFFAOYSA-N
Compound name
4-phenyl-1,2,5,7-tetrahydro-1,4,7-benzotriazonine-3,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

281.11642 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.12370 201.2
[M+Na]+ 304.10564 199.3
[M-H]- 280.10914 199.6
[M+NH4]+ 299.15024 199.7
[M+K]+ 320.07958 198.6
[M+H-H2O]+ 264.11368 191.0
[M+HCOO]- 326.11462 200.3
[M+CH3COO]- 340.13027 200.8
[M+Na-2H]- 302.09109 201.4
[M]+ 281.11587 199.9
[M]- 281.11697 199.9
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.