CID 59682776

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

Structural Information

Molecular Formula
C4H5BrN2O
SMILES
CC1=NN=C(O1)CBr
InChI
InChI=1S/C4H5BrN2O/c1-3-6-7-4(2-5)8-3/h2H2,1H3
InChIKey
IVKQXJMTMAVUTG-UHFFFAOYSA-N
Compound name
2-(bromomethyl)-5-methyl-1,3,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

175.95853 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.965806 124.9
[M+Na]+ 198.947748 138.7
[M-H]- 174.951254 129.8
[M+NH4]+ 193.992353 147.0
[M+K]+ 214.921688 130.5
[M+H-H2O]+ 158.955790 124.9
[M+HCOO]- 220.956731 146.3
[M+CH3COO]- 234.972381 175.9
[M+Na-2H]- 196.933196 134.5
[M]+ 175.95798142 145.7
[M]- 175.95907858 145.7
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