CID 71758579

5-tert-butyl-3-chloro-1,2,4-oxadiazole

Structural Information

Molecular Formula
C6H9ClN2O
SMILES
CC(C)(C)C1=NC(=NO1)Cl
InChI
InChI=1S/C6H9ClN2O/c1-6(2,3)4-8-5(7)9-10-4/h1-3H3
InChIKey
GXTQKAOBBISPRJ-UHFFFAOYSA-N
Compound name
5-tert-butyl-3-chloro-1,2,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

160.04034 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.04762 131.0
[M+Na]+ 183.02956 141.7
[M-H]- 159.03306 133.0
[M+NH4]+ 178.07416 150.9
[M+K]+ 199.00350 140.5
[M+H-H2O]+ 143.03760 125.4
[M+HCOO]- 205.03854 147.5
[M+CH3COO]- 219.05419 174.4
[M+Na-2H]- 181.01501 138.5
[M]+ 160.03979 134.9
[M]- 160.04089 134.9
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

No patent data available for this compound.