CID 177735

4-methyl-1,2,4-triazolidine-3,5-dione

Structural Information

Molecular Formula
C3H5N3O2
SMILES
CN1C(=O)NNC1=O
InChI
InChI=1S/C3H5N3O2/c1-6-2(7)4-5-3(6)8/h1H3,(H,4,7)(H,5,8)
InChIKey
XJOOWWMZMXBLAO-UHFFFAOYSA-N
Compound name
4-methyl-1,2,4-triazolidine-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

15
References

443
Patents

115.03818 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 116.045456 118.0
[M+Na]+ 138.027398 129.4
[M-H]- 114.030904 116.0
[M+NH4]+ 133.072003 137.4
[M+K]+ 154.001338 126.8
[M+H-H2O]+ 98.035440 111.7
[M+HCOO]- 160.036381 139.0
[M+CH3COO]- 174.052031 161.1
[M+Na-2H]- 136.012846 124.2
[M]+ 115.03763142 116.3
[M]- 115.03872858 116.3
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