CID 16046232

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

Structural Information

Molecular Formula
C22H21Cl2N3O2S
SMILES
C1CC(C1)C2=C(N(C=C2COC(=O)N)CC3=CC=NC=C3)SC4=CC(=CC(=C4)Cl)Cl
InChI
InChI=1S/C22H21Cl2N3O2S/c23-17-8-18(24)10-19(9-17)30-21-20(15-2-1-3-15)16(13-29-22(25)28)12-27(21)11-14-4-6-26-7-5-14/h4-10,12,15H,1-3,11,13H2,(H2,25,28)
InChIKey
XCIKZPSWYMZCSD-UHFFFAOYSA-N
Compound name
[4-cyclobutyl-5-(3,5-dichlorophenyl)sulfanyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]methyl carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

461.07315 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.08043 197.2
[M+Na]+ 484.06237 203.8
[M-H]- 460.06587 205.4
[M+NH4]+ 479.10697 200.0
[M+K]+ 500.03631 198.9
[M+H-H2O]+ 444.07041 182.3
[M+HCOO]- 506.07135 202.2
[M+CH3COO]- 520.08700 204.9
[M+Na-2H]- 482.04782 192.3
[M]+ 461.07260 210.8
[M]- 461.07370 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.