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]+ 126.06619 123.8
[M+Na]+ 148.04813 133.4
[M-H]- 124.05164 122.6
[M+NH4]+ 143.09274 143.2
[M+K]+ 164.02207 132.0
[M+H-H2O]+ 108.05617 116.8
[M+HCOO]- 170.05712 144.3
[M+CH3COO]- 184.07276 168.1
[M+Na-2H]- 146.03358 129.1
[M]+ 125.05837 123.1
[M]- 125.05946 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