CID 16077436

Ethyl 4-cyclopropyl-5-(3,5-dichlorophenyl)sulfanyl-1-(4-pyridylmethyl)pyrrole-3-carboxylate

Structural Information

Molecular Formula
C22H20Cl2N2O2S
SMILES
CCOC(=O)C1=CN(C(=C1C2CC2)SC3=CC(=CC(=C3)Cl)Cl)CC4=CC=NC=C4
InChI
InChI=1S/C22H20Cl2N2O2S/c1-2-28-22(27)19-13-26(12-14-5-7-25-8-6-14)21(20(19)15-3-4-15)29-18-10-16(23)9-17(24)11-18/h5-11,13,15H,2-4,12H2,1H3
InChIKey
YBNLPGPEFAHLLO-UHFFFAOYSA-N
Compound name
ethyl 4-cyclopropyl-5-(3,5-dichlorophenyl)sulfanyl-1-(pyridin-4-ylmethyl)pyrrole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

446.06226 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.06954 194.1
[M+Na]+ 469.05148 204.7
[M-H]- 445.05498 203.9
[M+NH4]+ 464.09608 200.1
[M+K]+ 485.02542 196.5
[M+H-H2O]+ 429.05952 185.7
[M+HCOO]- 491.06046 201.4
[M+CH3COO]- 505.07611 203.2
[M+Na-2H]- 467.03693 190.1
[M]+ 446.06171 204.3
[M]- 446.06281 204.3
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.