CID 15520387

3,5-diethyl-1h-1,2,4-triazole

Structural Information

Molecular Formula
C6H11N3
SMILES
CCC1=NC(=NN1)CC
InChI
InChI=1S/C6H11N3/c1-3-5-7-6(4-2)9-8-5/h3-4H2,1-2H3,(H,7,8,9)
InChIKey
UGERGYDWQOPISO-UHFFFAOYSA-N
Compound name
3,5-diethyl-1H-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

240
Patents

125.0953 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 126.10258 126.1
[M+Na]+ 148.08452 135.4
[M-H]- 124.08802 124.5
[M+NH4]+ 143.12912 145.8
[M+K]+ 164.05846 133.4
[M+H-H2O]+ 108.09256 118.9
[M+HCOO]- 170.09350 146.9
[M+CH3COO]- 184.10915 169.2
[M+Na-2H]- 146.06997 132.1
[M]+ 125.09475 125.7
[M]- 125.09585 125.7
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