CID 3708228

Ethyl 4-[({[6-(4-chlorophenyl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl}acetyl)amino]benzoate

Structural Information

Molecular Formula
C24H17ClF3N3O3S
SMILES
CCOC(=O)C1=CC=C(C=C1)NC(=O)CSC2=C(C(=CC(=N2)C3=CC=C(C=C3)Cl)C(F)(F)F)C#N
InChI
InChI=1S/C24H17ClF3N3O3S/c1-2-34-23(33)15-5-9-17(10-6-15)30-21(32)13-35-22-18(12-29)19(24(26,27)28)11-20(31-22)14-3-7-16(25)8-4-14/h3-11H,2,13H2,1H3,(H,30,32)
InChIKey
XPNMJPCAEICDDJ-UHFFFAOYSA-N
Compound name
ethyl 4-[[2-[6-(4-chlorophenyl)-3-cyano-4-(trifluoromethyl)pyridin-2-yl]sulfanylacetyl]amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

519.0631 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 520.07038 221.3
[M+Na]+ 542.05232 230.9
[M-H]- 518.05582 224.0
[M+NH4]+ 537.09692 226.0
[M+K]+ 558.02626 222.3
[M+H-H2O]+ 502.06036 203.3
[M+HCOO]- 564.06130 225.3
[M+CH3COO]- 578.07695 247.5
[M+Na-2H]- 540.03777 217.8
[M]+ 519.06255 219.1
[M]- 519.06365 219.1
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.