CID 16077437

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

Structural Information

Molecular Formula
C23H22Cl2N2O2S
SMILES
CCOC(=O)C1=CN(C(=C1C2CCC2)SC3=CC(=CC(=C3)Cl)Cl)CC4=CC=NC=C4
InChI
InChI=1S/C23H22Cl2N2O2S/c1-2-29-23(28)20-14-27(13-15-6-8-26-9-7-15)22(21(20)16-4-3-5-16)30-19-11-17(24)10-18(25)12-19/h6-12,14,16H,2-5,13H2,1H3
InChIKey
CTZXYWLFZKSHKZ-UHFFFAOYSA-N
Compound name
ethyl 4-cyclobutyl-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

460.0779 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.08518 195.5
[M+Na]+ 483.06712 203.0
[M-H]- 459.07062 204.3
[M+NH4]+ 478.11172 199.2
[M+K]+ 499.04106 198.1
[M+H-H2O]+ 443.07516 181.0
[M+HCOO]- 505.07610 200.0
[M+CH3COO]- 519.09175 203.8
[M+Na-2H]- 481.05257 190.5
[M]+ 460.07735 211.0
[M]- 460.07845 211.0
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.