CID 135429394

Schembl6452100

Structural Information

Molecular Formula
C19H12BrN3O2
SMILES
C1=CC=C(C=C1)C2=C(N=CC=C2)C3=NOC(=N3)C4=C(C=CC(=C4)Br)O
InChI
InChI=1S/C19H12BrN3O2/c20-13-8-9-16(24)15(11-13)19-22-18(23-25-19)17-14(7-4-10-21-17)12-5-2-1-3-6-12/h1-11,24H
InChIKey
QKQOUWAZMKICSA-UHFFFAOYSA-N
Compound name
4-bromo-2-[3-(3-phenylpyridin-2-yl)-1,2,4-oxadiazol-5-yl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

393.0113 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.01858 183.2
[M+Na]+ 416.00052 195.3
[M-H]- 392.00402 194.5
[M+NH4]+ 411.04512 193.9
[M+K]+ 431.97446 183.3
[M+H-H2O]+ 376.00856 179.9
[M+HCOO]- 438.00950 200.8
[M+CH3COO]- 452.02515 195.5
[M+Na-2H]- 413.98597 188.0
[M]+ 393.01075 202.6
[M]- 393.01185 202.6
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