CID 17024838

832740-90-6

Structural Information

Molecular Formula

C₁₁H₉F₃N₂O₂S₂

SMILES

CCS(=O)(=O)C1=NC(=CC(=N1)C(F)(F)F)C2=CC=CS2

InChI

InChI=1S/C11H9F3N2O2S2/c1-2-20(17,18)10-15-7(8-4-3-5-19-8)6-9(16-10)11(12,13)14/h3-6H,2H2,1H3

InChIKey

FOUVXIDXQISCLY-UHFFFAOYSA-N

Compound name

2-ethylsulfonyl-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 14
Patents: 322.00577 Da
Monoisotopic Mass: 2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	323.01305	165.4
[M+Na]+	344.99499	176.9
[M-H]-	320.99849	166.5
[M+NH4]+	340.03959	179.9
[M+K]+	360.96893	171.0
[M+H-H2O]+	305.00303	156.5
[M+HCOO]-	367.00397	173.3
[M+CH3COO]-	381.01962	199.5
[M+Na-2H]-	342.98044	165.9
[M]+	322.00522	166.4
[M]-	322.00632	166.4

Literature stripe

literature stripe

Patent stripe

patents stripe