CID 14737778

4-[4-(hydroxymethyl)phenyl]-1,2,4-triazolidine-3,5-dione

Structural Information

Molecular Formula
C9H9N3O3
SMILES
C1=CC(=CC=C1CO)N2C(=O)NNC2=O
InChI
InChI=1S/C9H9N3O3/c13-5-6-1-3-7(4-2-6)12-8(14)10-11-9(12)15/h1-4,13H,5H2,(H,10,14)(H,11,15)
InChIKey
SODWHVWGXBLUPV-UHFFFAOYSA-N
Compound name
4-[4-(hydroxymethyl)phenyl]-1,2,4-triazolidine-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

207.06439 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.071666 141.9
[M+Na]+ 230.053608 152.4
[M-H]- 206.057114 141.9
[M+NH4]+ 225.098213 156.7
[M+K]+ 246.027548 147.1
[M+H-H2O]+ 190.061650 134.3
[M+HCOO]- 252.062591 161.1
[M+CH3COO]- 266.078241 176.0
[M+Na-2H]- 228.039056 146.2
[M]+ 207.06384142 140.0
[M]- 207.06493858 140.0
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

patents stripe