CID 16077441

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

Structural Information

Molecular Formula
C21H19Cl2N3O2S
SMILES
C1CC1C2=C(N(C=C2COC(=O)N)CC3=CC=NC=C3)SC4=CC(=CC(=C4)Cl)Cl
InChI
InChI=1S/C21H19Cl2N3O2S/c22-16-7-17(23)9-18(8-16)29-20-19(14-1-2-14)15(12-28-21(24)27)11-26(20)10-13-3-5-25-6-4-13/h3-9,11,14H,1-2,10,12H2,(H2,24,27)
InChIKey
NLBMWGKAAHCSMD-UHFFFAOYSA-N
Compound name
[4-cyclopropyl-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

447.0575 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.06478 192.1
[M+Na]+ 470.04672 202.3
[M-H]- 446.05022 201.5
[M+NH4]+ 465.09132 197.5
[M+K]+ 486.02066 193.6
[M+H-H2O]+ 430.05476 184.2
[M+HCOO]- 492.05570 200.2
[M+CH3COO]- 506.07135 200.9
[M+Na-2H]- 468.03217 188.8
[M]+ 447.05695 200.7
[M]- 447.05805 200.7
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.