CID 23182417

137268-31-6

Structural Information

Molecular Formula
C3H5N3O
SMILES
CN1C(=O)C=NN1
InChI
InChI=1S/C3H5N3O/c1-6-3(7)2-4-5-6/h2,5H,1H3
InChIKey
SNRYLDKJDJBNCX-UHFFFAOYSA-N
Compound name
3-methyl-2H-triazol-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

99.04326 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 100.05054 114.8
[M+Na]+ 122.03248 125.5
[M-H]- 98.035984 113.8
[M+NH4]+ 117.07708 135.4
[M+K]+ 138.00642 124.2
[M+H-H2O]+ 82.040520 108.1
[M+HCOO]- 144.04146 137.0
[M+CH3COO]- 158.05711 161.3
[M+Na-2H]- 120.01793 122.3
[M]+ 99.042711 114.0
[M]- 99.043809 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