CID 3864121

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

Structural Information

Molecular Formula
C21H12Cl2F3N3OS
SMILES
C1=CC(=CC=C1C2=NC(=C(C(=C2)C(F)(F)F)C#N)SCC(=O)NC3=CC=C(C=C3)Cl)Cl
InChI
InChI=1S/C21H12Cl2F3N3OS/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
ZOILVWISESSCBF-UHFFFAOYSA-N
Compound name
N-(4-chlorophenyl)-2-[[6-(4-chlorophenyl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

481.00302 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 482.010296 207.6
[M+Na]+ 503.992238 219.5
[M-H]- 479.995744 210.3
[M+NH4]+ 499.036843 214.8
[M+K]+ 519.966178 209.2
[M+H-H2O]+ 464.000280 191.0
[M+HCOO]- 526.001221 208.7
[M+CH3COO]- 540.016871 239.7
[M+Na-2H]- 501.977686 205.5
[M]+ 481.00247142 204.9
[M]- 481.00356858 204.9
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.