CID 253363

6-phenyl-1,2,4-triazine-3,5(2h,4h)-dione

Structural Information

Molecular Formula
C9H7N3O2
SMILES
C1=CC=C(C=C1)C2=NNC(=O)NC2=O
InChI
InChI=1S/C9H7N3O2/c13-8-7(11-12-9(14)10-8)6-4-2-1-3-5-6/h1-5H,(H2,10,12,13,14)
InChIKey
QDVLVVJHFWNNJK-UHFFFAOYSA-N
Compound name
6-phenyl-2H-1,2,4-triazine-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

189.05383 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.06111 137.9
[M+Na]+ 212.04305 148.2
[M-H]- 188.04655 138.6
[M+NH4]+ 207.08765 151.9
[M+K]+ 228.01699 142.7
[M+H-H2O]+ 172.05109 129.5
[M+HCOO]- 234.05203 157.6
[M+CH3COO]- 248.06768 150.1
[M+Na-2H]- 210.02850 146.2
[M]+ 189.05328 135.2
[M]- 189.05438 135.2
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