CID 49868481

Betp

Structural Information

Molecular Formula
C20H17F3N2O2S
SMILES
CCS(=O)C1=NC(=CC(=N1)C(F)(F)F)C2=CC(=CC=C2)OCC3=CC=CC=C3
InChI
InChI=1S/C20H17F3N2O2S/c1-2-28(26)19-24-17(12-18(25-19)20(21,22)23)15-9-6-10-16(11-15)27-13-14-7-4-3-5-8-14/h3-12H,2,13H2,1H3
InChIKey
NTDFYGSSDDMNHI-UHFFFAOYSA-N
Compound name
2-ethylsulfinyl-4-(3-phenylmethoxyphenyl)-6-(trifluoromethyl)pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

15
References

166
Patents

406.09628 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.10356 191.9
[M+Na]+ 429.08550 203.6
[M+NH4]+ 424.13010 196.5
[M+K]+ 445.05944 195.0
[M-H]- 405.08900 192.1
[M+Na-2H]- 427.07095 199.1
[M]+ 406.09573 194.0
[M]- 406.09683 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

patents stripe