CID 16077402

1h-pyrrole-3-carboxylic acid, 1-[(4-aminophenyl)methyl]-5-[(3,5-dichlorophenyl)thio]-4-(1-methylethyl)-, ethyl ester

Structural Information

Molecular Formula
C23H24Cl2N2O2S
SMILES
CCOC(=O)C1=CN(C(=C1C(C)C)SC2=CC(=CC(=C2)Cl)Cl)CC3=CC=C(C=C3)N
InChI
InChI=1S/C23H24Cl2N2O2S/c1-4-29-23(28)20-13-27(12-15-5-7-18(26)8-6-15)22(21(20)14(2)3)30-19-10-16(24)9-17(25)11-19/h5-11,13-14H,4,12,26H2,1-3H3
InChIKey
FDSXKUXVZAMXEM-UHFFFAOYSA-N
Compound name
ethyl 1-[(4-aminophenyl)methyl]-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylpyrrole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

462.09357 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.10085 209.2
[M+Na]+ 485.08279 218.1
[M-H]- 461.08629 217.4
[M+NH4]+ 480.12739 220.3
[M+K]+ 501.05673 210.1
[M+H-H2O]+ 445.09083 201.9
[M+HCOO]- 507.09177 215.7
[M+CH3COO]- 521.10742 233.5
[M+Na-2H]- 483.06824 202.2
[M]+ 462.09302 217.6
[M]- 462.09412 217.6
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.