CID 16077426

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

Structural Information

Molecular Formula
C26H22Cl2N2OS
SMILES
CC(C)C1=C(N(C=C1C(=O)C2=CC=CC=C2)CC3=CC=NC=C3)SC4=CC(=CC(=C4)Cl)Cl
InChI
InChI=1S/C26H22Cl2N2OS/c1-17(2)24-23(25(31)19-6-4-3-5-7-19)16-30(15-18-8-10-29-11-9-18)26(24)32-22-13-20(27)12-21(28)14-22/h3-14,16-17H,15H2,1-2H3
InChIKey
UTCRILLDRJDRIN-UHFFFAOYSA-N
Compound name
[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-phenylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

480.08298 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.09026 212.5
[M+Na]+ 503.07220 221.8
[M-H]- 479.07570 222.4
[M+NH4]+ 498.11680 221.2
[M+K]+ 519.04614 212.5
[M+H-H2O]+ 463.08024 202.7
[M+HCOO]- 525.08118 217.5
[M+CH3COO]- 539.09683 220.8
[M+Na-2H]- 501.05765 206.9
[M]+ 480.08243 219.7
[M]- 480.08353 219.7
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.