CID 21547708

23161-10-6

Structural Information

Molecular Formula
C5H9N3
SMILES
CC(C)C1=NC=NN1
InChI
InChI=1S/C5H9N3/c1-4(2)5-6-3-7-8-5/h3-4H,1-2H3,(H,6,7,8)
InChIKey
AJNQPSCMOSUVKK-UHFFFAOYSA-N
Compound name
5-propan-2-yl-1H-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2689
Patents

111.07965 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 112.08693 122.1
[M+Na]+ 134.06887 130.6
[M-H]- 110.07237 120.5
[M+NH4]+ 129.11347 141.9
[M+K]+ 150.04281 129.4
[M+H-H2O]+ 94.076910 114.8
[M+HCOO]- 156.07785 142.3
[M+CH3COO]- 170.09350 165.9
[M+Na-2H]- 132.05432 128.2
[M]+ 111.07910 120.3
[M]- 111.08020 120.3
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