CID 497264

Ethyl 1-[5-chloro-2-(hexanoylamino)phenyl]sulfonylpyrrole-2-carboxylate

Structural Information

Molecular Formula
C19H23ClN2O5S
SMILES
CCCCCC(=O)NC1=C(C=C(C=C1)Cl)S(=O)(=O)N2C=CC=C2C(=O)OCC
InChI
InChI=1S/C19H23ClN2O5S/c1-3-5-6-9-18(23)21-15-11-10-14(20)13-17(15)28(25,26)22-12-7-8-16(22)19(24)27-4-2/h7-8,10-13H,3-6,9H2,1-2H3,(H,21,23)
InChIKey
LEXOMBFPBCXGPK-UHFFFAOYSA-N
Compound name
ethyl 1-[5-chloro-2-(hexanoylamino)phenyl]sulfonylpyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

426.10162 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.10890 199.4
[M+Na]+ 449.09084 206.3
[M-H]- 425.09434 205.2
[M+NH4]+ 444.13544 210.9
[M+K]+ 465.06478 201.2
[M+H-H2O]+ 409.09888 192.3
[M+HCOO]- 471.09982 211.1
[M+CH3COO]- 485.11547 223.0
[M+Na-2H]- 447.07629 197.3
[M]+ 426.10107 208.7
[M]- 426.10217 208.7
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.