CID 3748836

618427-65-9

Structural Information

Molecular Formula
C19H18F3N3O2S2
SMILES
CCN1C(=O)C2=C(N=C1SCC(=O)NC3=CC=CC(=C3)C(F)(F)F)SC(=C2C)C
InChI
InChI=1S/C19H18F3N3O2S2/c1-4-25-17(27)15-10(2)11(3)29-16(15)24-18(25)28-9-14(26)23-13-7-5-6-12(8-13)19(20,21)22/h5-8H,4,9H2,1-3H3,(H,23,26)
InChIKey
JVGXXQYSDZOYOW-UHFFFAOYSA-N
Compound name
2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

441.07925 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.08653 197.5
[M+Na]+ 464.06847 209.2
[M-H]- 440.07197 199.6
[M+NH4]+ 459.11307 208.6
[M+K]+ 480.04241 200.9
[M+H-H2O]+ 424.07651 187.8
[M+HCOO]- 486.07745 205.1
[M+CH3COO]- 500.09310 229.3
[M+Na-2H]- 462.05392 195.5
[M]+ 441.07870 202.5
[M]- 441.07980 202.5
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.