CID 12448277

2-phenyl-2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione

Structural Information

Molecular Formula
C9H7N3O2
SMILES
C1=CC=C(C=C1)N2C(=O)NC(=O)C=N2
InChI
InChI=1S/C9H7N3O2/c13-8-6-10-12(9(14)11-8)7-4-2-1-3-5-7/h1-6H,(H,11,13,14)
InChIKey
XGPCOQNUQVZURR-UHFFFAOYSA-N
Compound name
2-phenyl-1,2,4-triazine-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

70
Patents

189.05383 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.06111 137.1
[M+Na]+ 212.04305 147.9
[M-H]- 188.04655 139.2
[M+NH4]+ 207.08765 151.9
[M+K]+ 228.01699 143.3
[M+H-H2O]+ 172.05109 128.4
[M+HCOO]- 234.05203 158.3
[M+CH3COO]- 248.06768 150.0
[M+Na-2H]- 210.02850 145.9
[M]+ 189.05328 136.2
[M]- 189.05438 136.2
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

patents stripe