CID 2804148

Ns00017803

Structural Information

Molecular Formula
C19H11ClF6N2O3S
SMILES
C1=CC(=CC=C1S(=O)(=O)CC2=NC(=NO2)C=CC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)Cl
InChI
InChI=1S/C19H11ClF6N2O3S/c20-14-2-4-15(5-3-14)32(29,30)10-17-27-16(28-31-17)6-1-11-7-12(18(21,22)23)9-13(8-11)19(24,25)26/h1-9H,10H2
InChIKey
RVJHUDUZTQETFM-UHFFFAOYSA-N
Compound name
3-[2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-5-[(4-chlorophenyl)sulfonylmethyl]-1,2,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

496.0083 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.015576 205.8
[M+Na]+ 518.997518 217.9
[M-H]- 495.001024 207.3
[M+NH4]+ 514.042123 212.3
[M+K]+ 534.971458 210.1
[M+H-H2O]+ 479.005560 192.9
[M+HCOO]- 541.006501 207.9
[M+CH3COO]- 555.022151 229.1
[M+Na-2H]- 516.982966 205.5
[M]+ 496.00775142 206.1
[M]- 496.00884858 206.1
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.