CID 61326635

1803580-84-8

Structural Information

Molecular Formula
C9H8BrN3O
SMILES
C1=CC(=CC(=C1)Br)C2=NC(=NO2)CN
InChI
InChI=1S/C9H8BrN3O/c10-7-3-1-2-6(4-7)9-12-8(5-11)13-14-9/h1-4H,5,11H2
InChIKey
IQDIVENSCQOYIY-UHFFFAOYSA-N
Compound name
[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]methanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

252.98508 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.992356 145.8
[M+Na]+ 275.974298 158.4
[M-H]- 251.977804 153.2
[M+NH4]+ 271.018903 164.1
[M+K]+ 291.948238 147.9
[M+H-H2O]+ 235.982340 144.0
[M+HCOO]- 297.983281 167.3
[M+CH3COO]- 311.998931 160.8
[M+Na-2H]- 273.959746 153.4
[M]+ 252.98453142 164.7
[M]- 252.98562858 164.7
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

No patent data available for this compound.