CID 82376272

936907-96-9

Structural Information

Molecular Formula
C5H7N3O
SMILES
CC1=NC(=NN1)C(=O)C
InChI
InChI=1S/C5H7N3O/c1-3(9)5-6-4(2)7-8-5/h1-2H3,(H,6,7,8)
InChIKey
HRSUGPPVLWAVET-UHFFFAOYSA-N
Compound name
1-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

125.058914 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 126.066190 123.8
[M+Na]+ 148.048132 133.4
[M-H]- 124.051638 122.6
[M+NH4]+ 143.092737 143.2
[M+K]+ 164.022072 132.0
[M+H-H2O]+ 108.056174 116.8
[M+HCOO]- 170.057115 144.3
[M+CH3COO]- 184.072765 168.1
[M+Na-2H]- 146.033580 129.1
[M]+ 125.05836542 123.1
[M]- 125.05946258 123.1
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