CID 135429419

Schembl6461180

Structural Information

Molecular Formula
C13H9BrN4O2
SMILES
C1=CC(=C(C=C1Br)C2=NC(=NO2)C3=NC=C(C=C3)N)O
InChI
InChI=1S/C13H9BrN4O2/c14-7-1-4-11(19)9(5-7)13-17-12(18-20-13)10-3-2-8(15)6-16-10/h1-6,19H,15H2
InChIKey
WOKGWCYNYZHJKL-UHFFFAOYSA-N
Compound name
2-[3-(5-aminopyridin-2-yl)-1,2,4-oxadiazol-5-yl]-4-bromophenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

331.99088 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.99816 164.9
[M+Na]+ 354.98010 177.8
[M-H]- 330.98360 173.4
[M+NH4]+ 350.02470 178.1
[M+K]+ 370.95404 166.0
[M+H-H2O]+ 314.98814 162.1
[M+HCOO]- 376.98908 183.8
[M+CH3COO]- 391.00473 178.3
[M+Na-2H]- 352.96555 170.7
[M]+ 331.99033 183.6
[M]- 331.99143 183.6
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