CID 143196

54770-19-3

Structural Information

Molecular Formula
C4H7N3O
SMILES
CC1=NNC(=O)N1C
InChI
InChI=1S/C4H7N3O/c1-3-5-6-4(8)7(3)2/h1-2H3,(H,6,8)
InChIKey
BVNFZLFQKJYVDJ-UHFFFAOYSA-N
Compound name
3,4-dimethyl-1H-1,2,4-triazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

203
Patents

113.058914 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 114.066190 119.2
[M+Na]+ 136.048132 130.4
[M-H]- 112.051638 118.4
[M+NH4]+ 131.092737 139.5
[M+K]+ 152.022072 128.7
[M+H-H2O]+ 96.056174 112.6
[M+HCOO]- 158.057115 141.0
[M+CH3COO]- 172.072765 165.4
[M+Na-2H]- 134.033580 125.5
[M]+ 113.05836542 119.1
[M]- 113.05946258 119.1
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