CID 11147674

4114-43-6

Structural Information

Molecular Formula
C3H5N3O
SMILES
CN1C=NNC1=O
InChI
InChI=1S/C3H5N3O/c1-6-2-4-5-3(6)7/h2H,1H3,(H,5,7)
InChIKey
LCIMTQHLKRQXAS-UHFFFAOYSA-N
Compound name
4-methyl-1H-1,2,4-triazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

231
Patents

99.04326 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 100.050536 114.8
[M+Na]+ 122.032478 125.5
[M-H]- 98.035984 113.8
[M+NH4]+ 117.077083 135.4
[M+K]+ 138.006418 124.2
[M+H-H2O]+ 82.040520 108.1
[M+HCOO]- 144.041461 137.0
[M+CH3COO]- 158.057111 161.3
[M+Na-2H]- 120.017926 122.3
[M]+ 99.04271142 114.0
[M]- 99.04380858 114.0
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