CID 16484033

669715-28-0

Structural Information

Molecular Formula
C8H5BrN2O2
SMILES
C1=CC(=CC=C1C2=NNC(=O)O2)Br
InChI
InChI=1S/C8H5BrN2O2/c9-6-3-1-5(2-4-6)7-10-11-8(12)13-7/h1-4H,(H,11,12)
InChIKey
BRZXIHOUCCMSGR-UHFFFAOYSA-N
Compound name
5-(4-bromophenyl)-3H-1,3,4-oxadiazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

239.95345 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.960726 139.2
[M+Na]+ 262.942668 152.9
[M-H]- 238.946174 146.2
[M+NH4]+ 257.987273 157.9
[M+K]+ 278.916608 142.6
[M+H-H2O]+ 222.950710 138.7
[M+HCOO]- 284.951651 159.7
[M+CH3COO]- 298.967301 154.9
[M+Na-2H]- 260.928116 147.6
[M]+ 239.95290142 158.4
[M]- 239.95399858 158.4
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