CID 3040211

Brn 0792458

Structural Information

Molecular Formula
C9H6BrN3O2
SMILES
C1=CC(=CC=C1C(=O)C2=NOC(=N2)N)Br
InChI
InChI=1S/C9H6BrN3O2/c10-6-3-1-5(2-4-6)7(14)8-12-9(11)15-13-8/h1-4H,(H2,11,12,13)
InChIKey
QGAPCITYIQNIGX-UHFFFAOYSA-N
Compound name
(5-amino-1,2,4-oxadiazol-3-yl)-(4-bromophenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

266.96432 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.97160 147.8
[M+Na]+ 289.95354 160.2
[M-H]- 265.95704 155.4
[M+NH4]+ 284.99814 165.3
[M+K]+ 305.92748 150.2
[M+H-H2O]+ 249.96158 146.0
[M+HCOO]- 311.96252 168.7
[M+CH3COO]- 325.97817 192.7
[M+Na-2H]- 287.93899 154.4
[M]+ 266.96377 166.8
[M]- 266.96487 166.8
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.