CID 4995782

2-{[6-(4-chlorophenyl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl}-n-(4-fluorophenyl)acetamide

Structural Information

Molecular Formula
C21H12ClF4N3OS
SMILES
C1=CC(=CC=C1C2=NC(=C(C(=C2)C(F)(F)F)C#N)SCC(=O)NC3=CC=C(C=C3)F)Cl
InChI
InChI=1S/C21H12ClF4N3OS/c22-13-3-1-12(2-4-13)18-9-17(21(24,25)26)16(10-27)20(29-18)31-11-19(30)28-15-7-5-14(23)6-8-15/h1-9H,11H2,(H,28,30)
InChIKey
QOXKFZDUDJGOTL-UHFFFAOYSA-N
Compound name
2-[6-(4-chlorophenyl)-3-cyano-4-(trifluoromethyl)pyridin-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

465.03256 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.03984 205.2
[M+Na]+ 488.02178 216.6
[M-H]- 464.02528 206.9
[M+NH4]+ 483.06638 212.1
[M+K]+ 503.99572 206.7
[M+H-H2O]+ 448.02982 186.8
[M+HCOO]- 510.03076 209.6
[M+CH3COO]- 524.04641 238.8
[M+Na-2H]- 486.00723 202.9
[M]+ 465.03201 200.0
[M]- 465.03311 200.0
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.