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]+ 224.95194 125.4
[M+Na]+ 246.93388 128.5
[M-H]- 222.93738 120.6
[M+NH4]+ 241.97848 141.1
[M+K]+ 262.90782 134.8
[M+H-H2O]+ 206.94192 115.6
[M+HCOO]- 268.94286 143.7
[M+CH3COO]- 282.95851 177.0
[M+Na-2H]- 244.91933 121.5
[M]+ 223.94411 125.1
[M]- 223.94521 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