CID 453700

3'-cf3hept

Structural Information

Molecular Formula
C15H15F3N2O4S
SMILES
CC1=C(N(C(=O)NC1=O)COCCO)SC2=CC=CC(=C2)C(F)(F)F
InChI
InChI=1S/C15H15F3N2O4S/c1-9-12(22)19-14(23)20(8-24-6-5-21)13(9)25-11-4-2-3-10(7-11)15(16,17)18/h2-4,7,21H,5-6,8H2,1H3,(H,19,22,23)
InChIKey
BDSAUJICLBQPCZ-UHFFFAOYSA-N
Compound name
1-(2-hydroxyethoxymethyl)-5-methyl-6-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

376.07047 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.07775 180.8
[M+Na]+ 399.05969 190.9
[M-H]- 375.06319 179.0
[M+NH4]+ 394.10429 189.7
[M+K]+ 415.03363 183.9
[M+H-H2O]+ 359.06773 170.0
[M+HCOO]- 421.06867 190.3
[M+CH3COO]- 435.08432 209.8
[M+Na-2H]- 397.04514 180.4
[M]+ 376.06992 181.9
[M]- 376.07102 181.9
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.