CID 5278339

Ethyl 4-[5-chloro-2-(3-methylbut-2-enylamino)phenyl]sulfonyl-1h-pyrrole-3-carboxylate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

396.09106 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.09834 192.4
[M+Na]+ 419.08028 199.6
[M-H]- 395.08378 197.0
[M+NH4]+ 414.12488 204.6
[M+K]+ 435.05422 193.1
[M+H-H2O]+ 379.08832 186.0
[M+HCOO]- 441.08926 202.7
[M+CH3COO]- 455.10491 215.7
[M+Na-2H]- 417.06573 190.0
[M]+ 396.09051 198.1
[M]- 396.09161 198.1
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.