CID 3060104

77711-88-7

Structural Information

Molecular Formula
C22H24N2O3S
SMILES
CCOC(=O)C1=C(C(=O)N(C1)C(C)C)NC2=CC=C(C=C2)SC3=CC=CC=C3
InChI
InChI=1S/C22H24N2O3S/c1-4-27-22(26)19-14-24(15(2)3)21(25)20(19)23-16-10-12-18(13-11-16)28-17-8-6-5-7-9-17/h5-13,15,23H,4,14H2,1-3H3
InChIKey
MWVOGGOTSMCWDD-UHFFFAOYSA-N
Compound name
ethyl 5-oxo-4-(4-phenylsulfanylanilino)-1-propan-2-yl-2H-pyrrole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.15076 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.15804 196.0
[M+Na]+ 419.13998 201.9
[M-H]- 395.14348 204.6
[M+NH4]+ 414.18458 207.8
[M+K]+ 435.11392 196.8
[M+H-H2O]+ 379.14802 187.0
[M+HCOO]- 441.14896 212.1
[M+CH3COO]- 455.16461 223.3
[M+Na-2H]- 417.12543 192.1
[M]+ 396.15021 200.0
[M]- 396.15131 200.0
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.