CID 22126674

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

Structural Information

Molecular Formula
C3H3BrN2O
SMILES
C1=NOC(=N1)CBr
InChI
InChI=1S/C3H3BrN2O/c4-1-3-5-2-6-7-3/h2H,1H2
InChIKey
AXYXGPOUYWXYSR-UHFFFAOYSA-N
Compound name
5-(bromomethyl)-1,2,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

161.94289 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.95017 120.5
[M+Na]+ 184.93211 133.8
[M-H]- 160.93561 125.2
[M+NH4]+ 179.97671 142.8
[M+K]+ 200.90605 126.0
[M+H-H2O]+ 144.94015 120.4
[M+HCOO]- 206.94109 142.2
[M+CH3COO]- 220.95674 172.1
[M+Na-2H]- 182.91756 131.3
[M]+ 161.94234 140.6
[M]- 161.94344 140.6
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