CID 27760

4-butyl-4h-1,2,4-triazole

Structural Information

Molecular Formula
C6H11N3
SMILES
CCCCN1C=NN=C1
InChI
InChI=1S/C6H11N3/c1-2-3-4-9-5-7-8-6-9/h5-6H,2-4H2,1H3
InChIKey
ZOMKCDYJHAQMCU-UHFFFAOYSA-N
Compound name
4-butyl-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

1
References

10831
Patents

125.0953 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 126.102576 125.2
[M+Na]+ 148.084518 133.9
[M-H]- 124.088024 124.6
[M+NH4]+ 143.129123 145.3
[M+K]+ 164.058458 133.0
[M+H-H2O]+ 108.092560 117.4
[M+HCOO]- 170.093501 147.5
[M+CH3COO]- 184.109151 170.8
[M+Na-2H]- 146.069966 132.5
[M]+ 125.09475142 126.3
[M]- 125.09584858 126.3
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