CID 497191

Chembl3609711

Structural Information

Molecular Formula
C21H21Cl2N3O2S
SMILES
CC(C)C1=C(N(C=C1COC(=O)N)CC2=CC=NC=C2)SC3=CC(=CC(=C3)Cl)Cl
InChI
InChI=1S/C21H21Cl2N3O2S/c1-13(2)19-15(12-28-21(24)27)11-26(10-14-3-5-25-6-4-14)20(19)29-18-8-16(22)7-17(23)9-18/h3-9,11,13H,10,12H2,1-2H3,(H2,24,27)
InChIKey
PWVSPDDFBYAGAD-UHFFFAOYSA-N
Compound name
[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]methyl carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

449.07315 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.08043 203.1
[M+Na]+ 472.06237 212.1
[M-H]- 448.06587 210.1
[M+NH4]+ 467.10697 213.2
[M+K]+ 488.03631 204.3
[M+H-H2O]+ 432.07041 195.0
[M+HCOO]- 494.07135 209.1
[M+CH3COO]- 508.08700 229.2
[M+Na-2H]- 470.04782 197.9
[M]+ 449.07260 210.8
[M]- 449.07370 210.8
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.