CID 128854

13274-43-6

Structural Information

Molecular Formula
C3H3N3O2
SMILES
CN1C(=O)N=NC1=O
InChI
InChI=1S/C3H3N3O2/c1-6-2(7)4-5-3(6)8/h1H3
InChIKey
XRYKNRLGZZNWEE-UHFFFAOYSA-N
Compound name
4-methyl-1,2,4-triazole-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

391
Patents

113.02253 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 114.02981 116.7
[M+Na]+ 136.01175 128.0
[M-H]- 112.01525 117.1
[M+NH4]+ 131.05635 137.4
[M+K]+ 151.98569 127.6
[M+H-H2O]+ 96.019790 110.0
[M+HCOO]- 158.02073 139.4
[M+CH3COO]- 172.03638 166.5
[M+Na-2H]- 133.99720 123.1
[M]+ 113.02198 117.5
[M]- 113.02308 117.5
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