CID 1039996

2-{[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl}-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile

Structural Information

Molecular Formula
C16H10ClF3N2OS
SMILES
CC1=CC(=C(C(=N1)SCC(=O)C2=CC=C(C=C2)Cl)C#N)C(F)(F)F
InChI
InChI=1S/C16H10ClF3N2OS/c1-9-6-13(16(18,19)20)12(7-21)15(22-9)24-8-14(23)10-2-4-11(17)5-3-10/h2-6H,8H2,1H3
InChIKey
ZHIBPIMOWFCGQD-UHFFFAOYSA-N
Compound name
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

370.01544 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.02272 179.0
[M+Na]+ 393.00466 191.1
[M-H]- 369.00816 180.3
[M+NH4]+ 388.04926 190.3
[M+K]+ 408.97860 183.6
[M+H-H2O]+ 353.01270 163.2
[M+HCOO]- 415.01364 184.0
[M+CH3COO]- 429.02929 222.2
[M+Na-2H]- 390.99011 177.7
[M]+ 370.01489 175.8
[M]- 370.01599 175.8
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.