CID 16077427

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

Structural Information

Molecular Formula
C21H22Cl2N2OS
SMILES
CC(C)C1=C(N(C=C1C(C)O)CC2=CC=NC=C2)SC3=CC(=CC(=C3)Cl)Cl
InChI
InChI=1S/C21H22Cl2N2OS/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/h4-10,12-14,26H,11H2,1-3H3
InChIKey
OWBRTAPCICGDEM-UHFFFAOYSA-N
Compound name
1-[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

420.08298 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.09026 194.9
[M+Na]+ 443.07220 204.4
[M-H]- 419.07570 201.0
[M+NH4]+ 438.11680 206.2
[M+K]+ 459.04614 196.1
[M+H-H2O]+ 403.08024 187.4
[M+HCOO]- 465.08118 198.7
[M+CH3COO]- 479.09683 204.0
[M+Na-2H]- 441.05765 189.4
[M]+ 420.08243 201.8
[M]- 420.08353 201.8
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.