CID 12762443

63936-02-7

Structural Information

Molecular Formula
C5H9N3
SMILES
CC(C)N1C=NC=N1
InChI
InChI=1S/C5H9N3/c1-5(2)8-4-6-3-7-8/h3-5H,1-2H3
InChIKey
RDTUDLGSHURRHY-UHFFFAOYSA-N
Compound name
1-propan-2-yl-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

891
Patents

111.07965 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 112.086926 121.1
[M+Na]+ 134.068868 130.0
[M-H]- 110.072374 120.9
[M+NH4]+ 129.113473 141.7
[M+K]+ 150.042808 129.7
[M+H-H2O]+ 94.076910 113.6
[M+HCOO]- 156.077851 142.8
[M+CH3COO]- 170.093501 168.6
[M+Na-2H]- 132.054316 127.7
[M]+ 111.07910142 121.2
[M]- 111.08019858 121.2
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