CID 3674574

618427-78-4

Structural Information

Molecular Formula
C18H17F3N2OS2
SMILES
CCN1C(=O)C2=C(N=C1SCC3=CC(=CC=C3)C(F)(F)F)SC(=C2C)C
InChI
InChI=1S/C18H17F3N2OS2/c1-4-23-16(24)14-10(2)11(3)26-15(14)22-17(23)25-9-12-6-5-7-13(8-12)18(19,20)21/h5-8H,4,9H2,1-3H3
InChIKey
SEFWHPOAQMVLPT-UHFFFAOYSA-N
Compound name
3-ethyl-5,6-dimethyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.07343 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.08071 186.6
[M+Na]+ 421.06265 200.4
[M-H]- 397.06615 189.1
[M+NH4]+ 416.10725 200.2
[M+K]+ 437.03659 191.8
[M+H-H2O]+ 381.07069 177.4
[M+HCOO]- 443.07163 194.4
[M+CH3COO]- 457.08728 220.1
[M+Na-2H]- 419.04810 184.4
[M]+ 398.07288 192.0
[M]- 398.07398 192.0
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

No patent data available for this compound.