CID 18714263

5-ethyl-3-methyl-1h-1,2,4-triazole hydrochloride

Structural Information

Molecular Formula
C5H9N3
SMILES
CCC1=NNC(=N1)C
InChI
InChI=1S/C5H9N3/c1-3-5-6-4(2)7-8-5/h3H2,1-2H3,(H,6,7,8)
InChIKey
GTLYEWOHOZSGGN-UHFFFAOYSA-N
Compound name
3-ethyl-5-methyl-1H-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

214
Patents

111.07965 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 112.08693 121.6
[M+Na]+ 134.06887 131.3
[M-H]- 110.07237 120.2
[M+NH4]+ 129.11347 141.8
[M+K]+ 150.04281 129.6
[M+H-H2O]+ 94.076910 114.6
[M+HCOO]- 156.07785 142.7
[M+CH3COO]- 170.09350 166.2
[M+Na-2H]- 132.05432 128.1
[M]+ 111.07910 120.8
[M]- 111.08020 120.8
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