CID 12881676

1-(1h-1,2,4-triazol-1-yl)acetone hydrochloride

Structural Information

Molecular Formula
C5H7N3O
SMILES
CC(=O)CN1C=NC=N1
InChI
InChI=1S/C5H7N3O/c1-5(9)2-8-4-6-3-7-8/h3-4H,2H2,1H3
InChIKey
HBAZRGCNSUQWNN-UHFFFAOYSA-N
Compound name
1-(1,2,4-triazol-1-yl)propan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

51
Patents

125.058914 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 126.066190 123.0
[M+Na]+ 148.048132 132.1
[M-H]- 124.051638 122.8
[M+NH4]+ 143.092737 142.8
[M+K]+ 164.022072 131.7
[M+H-H2O]+ 108.056174 115.4
[M+HCOO]- 170.057115 145.1
[M+CH3COO]- 184.072765 169.6
[M+Na-2H]- 146.033580 129.6
[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