CID 21547708

3-isopropyl-1h-1,2,4-triazole

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

2449
Patents

111.07965 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 112.086926 122.1
[M+Na]+ 134.068868 130.6
[M-H]- 110.072374 120.5
[M+NH4]+ 129.113473 141.9
[M+K]+ 150.042808 129.4
[M+H-H2O]+ 94.076910 114.8
[M+HCOO]- 156.077851 142.3
[M+CH3COO]- 170.093501 165.9
[M+Na-2H]- 132.054316 128.2
[M]+ 111.07910142 120.3
[M]- 111.08019858 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