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]+ 240.860676 123.8
[M+Na]+ 262.842618 136.9
[M-H]- 238.846124 129.7
[M+NH4]+ 257.887223 143.6
[M+K]+ 278.816558 123.8
[M+H-H2O]+ 222.850660 132.1
[M+HCOO]- 284.851601 140.5
[M+CH3COO]- 298.867251 192.8
[M+Na-2H]- 260.828066 133.6
[M]+ 239.85285142 159.4
[M]- 239.85394858 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