CID 10725346

1-(1-methyl-1h-1,2,3-triazol-4-yl)ethan-1-one

Structural Information

Molecular Formula
C5H7N3O
SMILES
CC(=O)C1=CN(N=N1)C
InChI
InChI=1S/C5H7N3O/c1-4(9)5-3-8(2)7-6-5/h3H,1-2H3
InChIKey
CXWKYVZGMHELSR-UHFFFAOYSA-N
Compound name
1-(1-methyltriazol-4-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

125.058914 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 126.066190 122.6
[M+Na]+ 148.048132 132.7
[M-H]- 124.051638 122.8
[M+NH4]+ 143.092737 142.8
[M+K]+ 164.022072 132.2
[M+H-H2O]+ 108.056174 115.5
[M+HCOO]- 170.057115 144.7
[M+CH3COO]- 184.072765 170.7
[M+Na-2H]- 146.033580 128.5
[M]+ 125.05836542 123.8
[M]- 125.05946258 123.8
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