CID 5278338

Ethyl 4-(2-amino-5-chloro-phenyl)sulfonyl-1-(3-methylbut-2-enyl)pyrrole-3-carboxylate

Structural Information

Molecular Formula
C18H21ClN2O4S
SMILES
CCOC(=O)C1=CN(C=C1S(=O)(=O)C2=C(C=CC(=C2)Cl)N)CC=C(C)C
InChI
InChI=1S/C18H21ClN2O4S/c1-4-25-18(22)14-10-21(8-7-12(2)3)11-17(14)26(23,24)16-9-13(19)5-6-15(16)20/h5-7,9-11H,4,8,20H2,1-3H3
InChIKey
DSNPDUODTIQFJZ-UHFFFAOYSA-N
Compound name
ethyl 4-(2-amino-5-chlorophenyl)sulfonyl-1-(3-methylbut-2-enyl)pyrrole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

396.09106 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.09834 192.5
[M+Na]+ 419.08028 201.0
[M-H]- 395.08378 198.4
[M+NH4]+ 414.12488 205.5
[M+K]+ 435.05422 195.1
[M+H-H2O]+ 379.08832 186.1
[M+HCOO]- 441.08926 203.6
[M+CH3COO]- 455.10491 218.7
[M+Na-2H]- 417.06573 188.9
[M]+ 396.09051 199.5
[M]- 396.09161 199.5
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.