CID 3060103

Brn 5144852

Structural Information

Molecular Formula
C20H20N2O3S
SMILES
CCOC(=O)C1=C(C(=O)N(C1)C)NC2=CC=C(C=C2)SC3=CC=CC=C3
InChI
InChI=1S/C20H20N2O3S/c1-3-25-20(24)17-13-22(2)19(23)18(17)21-14-9-11-16(12-10-14)26-15-7-5-4-6-8-15/h4-12,21H,3,13H2,1-2H3
InChIKey
YTPNBTOTLNRARN-UHFFFAOYSA-N
Compound name
ethyl 1-methyl-5-oxo-4-(4-phenylsulfanylanilino)-2H-pyrrole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

368.11948 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.12676 187.5
[M+Na]+ 391.10870 199.9
[M+NH4]+ 386.15330 194.5
[M+K]+ 407.08264 192.4
[M-H]- 367.11220 192.7
[M+Na-2H]- 389.09415 194.9
[M]+ 368.11893 191.1
[M]- 368.12003 191.1
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.