CID 2742650

Mls000859305

Structural Information

Molecular Formula
C15H15BrN4O
SMILES
CCN1C(=C(C(=N1)C)Br)C2=NC(=NO2)C3=CC=CC(=C3)C
InChI
InChI=1S/C15H15BrN4O/c1-4-20-13(12(16)10(3)18-20)15-17-14(19-21-15)11-7-5-6-9(2)8-11/h5-8H,4H2,1-3H3
InChIKey
CVERACWNGFZGAJ-UHFFFAOYSA-N
Compound name
5-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-(3-methylphenyl)-1,2,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

0
Patents

346.0429 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.050176 169.8
[M+Na]+ 369.032118 185.4
[M-H]- 345.035624 179.6
[M+NH4]+ 364.076723 184.9
[M+K]+ 385.006058 174.3
[M+H-H2O]+ 329.040160 167.8
[M+HCOO]- 391.041101 190.0
[M+CH3COO]- 405.056751 184.5
[M+Na-2H]- 367.017566 172.8
[M]+ 346.04235142 194.0
[M]- 346.04344858 194.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.