CID 179215

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

Structural Information

Molecular Formula
C4H7N3O2
SMILES
CN1C(=O)NN(C1=O)C
InChI
InChI=1S/C4H7N3O2/c1-6-3(8)5-7(2)4(6)9/h1-2H3,(H,5,8)
InChIKey
NWNNZPUYFSACQS-UHFFFAOYSA-N
Compound name
1,4-dimethyl-1,2,4-triazolidine-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

44
Patents

129.05383 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 130.061106 120.9
[M+Na]+ 152.043048 133.3
[M-H]- 128.046554 120.6
[M+NH4]+ 147.087653 140.9
[M+K]+ 168.016988 131.4
[M+H-H2O]+ 112.051090 114.7
[M+HCOO]- 174.052031 143.2
[M+CH3COO]- 188.067681 167.9
[M+Na-2H]- 150.028496 126.5
[M]+ 129.05328142 122.0
[M]- 129.05437858 122.0
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