CID 16778762

2-tert-butyl-5-(chloromethyl)-1,3,4-oxadiazole

Structural Information

Molecular Formula
C7H11ClN2O
SMILES
CC(C)(C)C1=NN=C(O1)CCl
InChI
InChI=1S/C7H11ClN2O/c1-7(2,3)6-10-9-5(4-8)11-6/h4H2,1-3H3
InChIKey
QIITUCORMJJTAC-UHFFFAOYSA-N
Compound name
2-tert-butyl-5-(chloromethyl)-1,3,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

35
Patents

174.05598 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.06326 135.7
[M+Na]+ 197.04520 146.1
[M-H]- 173.04870 137.6
[M+NH4]+ 192.08980 155.2
[M+K]+ 213.01914 144.6
[M+H-H2O]+ 157.05324 130.0
[M+HCOO]- 219.05418 151.9
[M+CH3COO]- 233.06983 177.4
[M+Na-2H]- 195.03065 142.7
[M]+ 174.05543 140.0
[M]- 174.05653 140.0
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