CID 59525853

5-(iodomethyl)-3-methyl-1,2,4-oxadiazole

Structural Information

Molecular Formula
C4H5IN2O
SMILES
CC1=NOC(=N1)CI
InChI
InChI=1S/C4H5IN2O/c1-3-6-4(2-5)8-7-3/h2H2,1H3
InChIKey
CDIGAPGYMZILFO-UHFFFAOYSA-N
Compound name
5-(iodomethyl)-3-methyl-1,2,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

223.94466 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.951936 125.4
[M+Na]+ 246.933878 128.5
[M-H]- 222.937384 120.6
[M+NH4]+ 241.978483 141.1
[M+K]+ 262.907818 134.8
[M+H-H2O]+ 206.941920 115.6
[M+HCOO]- 268.942861 143.7
[M+CH3COO]- 282.958511 177.0
[M+Na-2H]- 244.919326 121.5
[M]+ 223.94411142 125.1
[M]- 223.94520858 125.1
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