CID 85229

4-phenylurazole

Structural Information

Molecular Formula
C8H7N3O2
SMILES
C1=CC=C(C=C1)N2C(=O)NNC2=O
InChI
InChI=1S/C8H7N3O2/c12-7-9-10-8(13)11(7)6-4-2-1-3-5-6/h1-5H,(H,9,12)(H,10,13)
InChIKey
GOSUFRDROXZXLN-UHFFFAOYSA-N
Compound name
4-phenyl-1,2,4-triazolidine-3,5-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

32
References

946
Patents

177.05383 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.06111 133.7
[M+Na]+ 200.04305 144.4
[M-H]- 176.04655 134.8
[M+NH4]+ 195.08765 150.2
[M+K]+ 216.01699 139.6
[M+H-H2O]+ 160.05109 125.9
[M+HCOO]- 222.05203 154.7
[M+CH3COO]- 236.06768 146.7
[M+Na-2H]- 198.02850 139.8
[M]+ 177.05328 131.5
[M]- 177.05438 131.5
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

patents stripe