CID 21595359

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

Structural Information

Molecular Formula
C3H2Br2N2O
SMILES
C(C1=NC(=NO1)Br)Br
InChI
InChI=1S/C3H2Br2N2O/c4-1-2-6-3(5)7-8-2/h1H2
InChIKey
TWKMZSDPRBTXPI-UHFFFAOYSA-N
Compound name
3-bromo-5-(bromomethyl)-1,2,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

239.8534 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.86068 123.8
[M+Na]+ 262.84262 136.9
[M-H]- 238.84612 129.7
[M+NH4]+ 257.88722 143.6
[M+K]+ 278.81656 123.8
[M+H-H2O]+ 222.85066 132.1
[M+HCOO]- 284.85160 140.5
[M+CH3COO]- 298.86725 192.8
[M+Na-2H]- 260.82807 133.6
[M]+ 239.85285 159.4
[M]- 239.85395 159.4
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