CID 15957000

2-[5-(2,5-dimethoxy-phenyl)-[1,2,4]oxadiazol-3-yl]-5-trifluoromethyl-pyridine

Structural Information

Molecular Formula
C16H12F3N3O3
SMILES
COC1=CC(=C(C=C1)OC)C2=NC(=NO2)C3=NC=C(C=C3)C(F)(F)F
InChI
InChI=1S/C16H12F3N3O3/c1-23-10-4-6-13(24-2)11(7-10)15-21-14(22-25-15)12-5-3-9(8-20-12)16(17,18)19/h3-8H,1-2H3
InChIKey
IUALRKHXOJDSBC-UHFFFAOYSA-N
Compound name
5-(2,5-dimethoxyphenyl)-3-[5-(trifluoromethyl)pyridin-2-yl]-1,2,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

351.08307 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.09035 177.4
[M+Na]+ 374.07229 188.4
[M-H]- 350.07579 181.3
[M+NH4]+ 369.11689 186.8
[M+K]+ 390.04623 184.7
[M+H-H2O]+ 334.08033 164.8
[M+HCOO]- 396.08127 193.9
[M+CH3COO]- 410.09692 210.6
[M+Na-2H]- 372.05774 180.6
[M]+ 351.08252 179.4
[M]- 351.08362 179.4
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