CID 135429431

2,3-dimethoxy-6-[3-[5-(trifluoromethyl)-2-pyridyl]-1,2,4-oxadiazol-5-yl]phenol

Structural Information

Molecular Formula
C16H12F3N3O4
SMILES
COC1=C(C(=C(C=C1)C2=NC(=NO2)C3=NC=C(C=C3)C(F)(F)F)O)OC
InChI
InChI=1S/C16H12F3N3O4/c1-24-11-6-4-9(12(23)13(11)25-2)15-21-14(22-26-15)10-5-3-8(7-20-10)16(17,18)19/h3-7,23H,1-2H3
InChIKey
IKGIHDPFZMECRT-UHFFFAOYSA-N
Compound name
2,3-dimethoxy-6-[3-[5-(trifluoromethyl)pyridin-2-yl]-1,2,4-oxadiazol-5-yl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

367.078 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.08528 180.8
[M+Na]+ 390.06722 192.0
[M-H]- 366.07072 183.8
[M+NH4]+ 385.11182 189.1
[M+K]+ 406.04116 188.1
[M+H-H2O]+ 350.07526 168.7
[M+HCOO]- 412.07620 195.9
[M+CH3COO]- 426.09185 211.7
[M+Na-2H]- 388.05267 183.0
[M]+ 367.07745 182.8
[M]- 367.07855 182.8
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