CID 497197

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

Structural Information

Molecular Formula
C22H22Cl2N2O2S
SMILES
CCOC(=O)C1=CN(C(=C1C(C)C)SC2=CC(=CC(=C2)Cl)Cl)CC3=CC=NC=C3
InChI
InChI=1S/C22H22Cl2N2O2S/c1-4-28-22(27)19-13-26(12-15-5-7-25-8-6-15)21(20(19)14(2)3)29-18-10-16(23)9-17(24)11-18/h5-11,13-14H,4,12H2,1-3H3
InChIKey
MXPSJDNWDIVDSL-UHFFFAOYSA-N
Compound name
ethyl 5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

448.0779 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.08518 202.7
[M+Na]+ 471.06712 212.3
[M-H]- 447.07062 210.1
[M+NH4]+ 466.11172 213.4
[M+K]+ 487.04106 204.7
[M+H-H2O]+ 431.07516 194.5
[M+HCOO]- 493.07610 208.0
[M+CH3COO]- 507.09175 227.6
[M+Na-2H]- 469.05257 197.1
[M]+ 448.07735 212.2
[M]- 448.07845 212.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.