CID 90915337

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

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
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

No literature data available for this compound.

Patent stripe

patents stripe