CID 135429335

Schembl6452179

Structural Information

Molecular Formula
C15H11BrN2O2
SMILES
CC1=C(N=CC=C1)C2=CC(=NO2)C3=C(C=CC(=C3)Br)O
InChI
InChI=1S/C15H11BrN2O2/c1-9-3-2-6-17-15(9)14-8-12(18-20-14)11-7-10(16)4-5-13(11)19/h2-8,19H,1H3
InChIKey
KHJJGGIGRQEDMT-UHFFFAOYSA-N
Compound name
4-bromo-2-[5-(3-methylpyridin-2-yl)-1,2-oxazol-3-yl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

330.0004 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.00768 166.9
[M+Na]+ 352.98962 180.0
[M-H]- 328.99312 177.0
[M+NH4]+ 348.03422 182.2
[M+K]+ 368.96356 168.9
[M+H-H2O]+ 312.99766 165.3
[M+HCOO]- 374.99860 186.1
[M+CH3COO]- 389.01425 181.0
[M+Na-2H]- 350.97507 172.1
[M]+ 329.99985 187.4
[M]- 330.00095 187.4
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