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]+ 161.047616 131.0
[M+Na]+ 183.029558 141.7
[M-H]- 159.033064 133.0
[M+NH4]+ 178.074163 150.9
[M+K]+ 199.003498 140.5
[M+H-H2O]+ 143.037600 125.4
[M+HCOO]- 205.038541 147.5
[M+CH3COO]- 219.054191 174.4
[M+Na-2H]- 181.015006 138.5
[M]+ 160.03979142 134.9
[M]- 160.04088858 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.