CID 135429334

Schembl6451054

Structural Information

Molecular Formula
C14H9BrN2O2
SMILES
C1=CC=NC(=C1)C2=CC(=NO2)C3=C(C=CC(=C3)Br)O
InChI
InChI=1S/C14H9BrN2O2/c15-9-4-5-13(18)10(7-9)12-8-14(19-17-12)11-3-1-2-6-16-11/h1-8,18H
InChIKey
NTDJLINZTGTUBA-UHFFFAOYSA-N
Compound name
4-bromo-2-(5-pyridin-2-yl-1,2-oxazol-3-yl)phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

315.98474 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.99202 162.1
[M+Na]+ 338.97396 174.8
[M-H]- 314.97746 172.0
[M+NH4]+ 334.01856 177.6
[M+K]+ 354.94790 163.9
[M+H-H2O]+ 298.98200 160.5
[M+HCOO]- 360.98294 181.7
[M+CH3COO]- 374.99859 176.4
[M+Na-2H]- 336.95941 168.6
[M]+ 315.98419 181.9
[M]- 315.98529 181.9
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