CID 16046231

[4-cyclobutyl-5-(3,5-dichlorophenyl)sulfanyl-1-(4-pyridylmethyl)pyrrol-3-yl]methanol

Structural Information

Molecular Formula
C21H20Cl2N2OS
SMILES
C1CC(C1)C2=C(N(C=C2CO)CC3=CC=NC=C3)SC4=CC(=CC(=C4)Cl)Cl
InChI
InChI=1S/C21H20Cl2N2OS/c22-17-8-18(23)10-19(9-17)27-21-20(15-2-1-3-15)16(13-26)12-25(21)11-14-4-6-24-7-5-14/h4-10,12,15,26H,1-3,11,13H2
InChIKey
WKEOQOPNXTWIKG-UHFFFAOYSA-N
Compound name
[4-cyclobutyl-5-(3,5-dichlorophenyl)sulfanyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

418.06735 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.07463 183.7
[M+Na]+ 441.05657 192.1
[M-H]- 417.06007 191.3
[M+NH4]+ 436.10117 188.6
[M+K]+ 457.03051 186.1
[M+H-H2O]+ 401.06461 169.8
[M+HCOO]- 463.06555 188.1
[M+CH3COO]- 477.08120 192.5
[M+Na-2H]- 439.04202 180.2
[M]+ 418.06680 196.8
[M]- 418.06790 196.8
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.