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]+ 146.047956 127.4
[M+Na]+ 168.029898 137.4
[M-H]- 144.033404 125.8
[M+NH4]+ 163.074503 146.9
[M+K]+ 184.003838 134.2
[M+H-H2O]+ 128.037940 120.7
[M+HCOO]- 190.038881 142.8
[M+CH3COO]- 204.054531 170.9
[M+Na-2H]- 166.015346 132.2
[M]+ 145.04013142 127.5
[M]- 145.04122858 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