CID 16077425

1-[5-(3,5-dichlorophenyl)sulfanyl-4-isopropyl-1-(4-pyridylmethyl)pyrrol-3-yl]ethanone

Structural Information

Molecular Formula
C21H20Cl2N2OS
SMILES
CC(C)C1=C(N(C=C1C(=O)C)CC2=CC=NC=C2)SC3=CC(=CC(=C3)Cl)Cl
InChI
InChI=1S/C21H20Cl2N2OS/c1-13(2)20-19(14(3)26)12-25(11-15-4-6-24-7-5-15)21(20)27-18-9-16(22)8-17(23)10-18/h4-10,12-13H,11H2,1-3H3
InChIKey
IVIALXAFLKJWAF-UHFFFAOYSA-N
Compound name
1-[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

418.06735 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.07463 195.3
[M+Na]+ 441.05657 205.5
[M-H]- 417.06007 202.8
[M+NH4]+ 436.10117 207.3
[M+K]+ 457.03051 197.4
[M+H-H2O]+ 401.06461 187.3
[M+HCOO]- 463.06555 200.6
[M+CH3COO]- 477.08120 205.0
[M+Na-2H]- 439.04202 189.9
[M]+ 418.06680 203.2
[M]- 418.06790 203.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.