CID 4077460

256414-75-2

Structural Information

Molecular Formula
C20H10F6N2OS
SMILES
C1=CC=C(C=C1)C2=C(SC(=C2)C3=NC(=NO3)C4=CC(=CC=C4)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C20H10F6N2OS/c21-19(22,23)13-8-4-7-12(9-13)17-27-18(29-28-17)15-10-14(11-5-2-1-3-6-11)16(30-15)20(24,25)26/h1-10H
InChIKey
OYMNPJXKQVTQTR-UHFFFAOYSA-N
Compound name
5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

106
References

296
Patents

440.0418 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.04908 193.6
[M+Na]+ 463.03102 206.9
[M-H]- 439.03452 199.3
[M+NH4]+ 458.07562 203.6
[M+K]+ 479.00496 200.0
[M+H-H2O]+ 423.03906 181.0
[M+HCOO]- 485.04000 204.4
[M+CH3COO]- 499.05565 203.5
[M+Na-2H]- 461.01647 191.8
[M]+ 440.04125 192.7
[M]- 440.04235 192.7
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

patents stripe