CID 45492456

3-chloro-5-isopropyl-1h-1,2,4-triazole

Structural Information

Molecular Formula
C5H8ClN3
SMILES
CC(C)C1=NC(=NN1)Cl
InChI
InChI=1S/C5H8ClN3/c1-3(2)4-7-5(6)9-8-4/h3H,1-2H3,(H,7,8,9)
InChIKey
JDIJNDYVYVYVND-UHFFFAOYSA-N
Compound name
3-chloro-5-propan-2-yl-1H-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

145.04068 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 146.04796 127.4
[M+Na]+ 168.02990 137.4
[M-H]- 144.03340 125.8
[M+NH4]+ 163.07450 146.9
[M+K]+ 184.00384 134.2
[M+H-H2O]+ 128.03794 120.7
[M+HCOO]- 190.03888 142.8
[M+CH3COO]- 204.05453 170.9
[M+Na-2H]- 166.01535 132.2
[M]+ 145.04013 127.5
[M]- 145.04123 127.5
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