CID 497593

4-(4-chloro-2-mercaptophenyl)-n,n'-bis(2-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxamide

Structural Information

Molecular Formula
C27H22Cl3N3O2S
SMILES
CC1=C(C(C(=C(N1)C)C(=O)NC2=CC=CC=C2Cl)C3=C(C=C(C=C3)Cl)S)C(=O)NC4=CC=CC=C4Cl
InChI
InChI=1S/C27H22Cl3N3O2S/c1-14-23(26(34)32-20-9-5-3-7-18(20)29)25(17-12-11-16(28)13-22(17)36)24(15(2)31-14)27(35)33-21-10-6-4-8-19(21)30/h3-13,25,31,36H,1-2H3,(H,32,34)(H,33,35)
InChIKey
DVTYHENTWQJOED-UHFFFAOYSA-N
Compound name
3-N,5-N-bis(2-chlorophenyl)-4-(4-chloro-2-sulfanylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

557.0498 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 558.05708 223.2
[M+Na]+ 580.03902 230.9
[M-H]- 556.04252 231.6
[M+NH4]+ 575.08362 227.8
[M+K]+ 596.01296 222.0
[M+H-H2O]+ 540.04706 215.0
[M+HCOO]- 602.04800 222.9
[M+CH3COO]- 616.06365 229.1
[M+Na-2H]- 578.02447 218.5
[M]+ 557.04925 228.1
[M]- 557.05035 228.1
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.