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

1
Patents

207.06439 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.07167 141.9
[M+Na]+ 230.05361 152.4
[M-H]- 206.05711 141.9
[M+NH4]+ 225.09821 156.7
[M+K]+ 246.02755 147.1
[M+H-H2O]+ 190.06165 134.3
[M+HCOO]- 252.06259 161.1
[M+CH3COO]- 266.07824 176.0
[M+Na-2H]- 228.03906 146.2
[M]+ 207.06384 140.0
[M]- 207.06494 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