CID 13230339

4-(4-bromophenyl)-1,2,5-oxadiazol-3-amine

Structural Information

Molecular Formula
C8H6BrN3O
SMILES
C1=CC(=CC=C1C2=NON=C2N)Br
InChI
InChI=1S/C8H6BrN3O/c9-6-3-1-5(2-4-6)7-8(10)12-13-11-7/h1-4H,(H2,10,12)
InChIKey
QWSVUZLCBMDUQJ-UHFFFAOYSA-N
Compound name
4-(4-bromophenyl)-1,2,5-oxadiazol-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

238.96942 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.976696 141.2
[M+Na]+ 261.958638 154.2
[M-H]- 237.962144 148.8
[M+NH4]+ 257.003243 160.0
[M+K]+ 277.932578 144.0
[M+H-H2O]+ 221.966680 139.7
[M+HCOO]- 283.967621 163.0
[M+CH3COO]- 297.983271 156.7
[M+Na-2H]- 259.944086 149.4
[M]+ 238.96887142 159.8
[M]- 238.96996858 159.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe