CID 497263

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

Structural Information

Molecular Formula
C18H21ClN2O5S
SMILES
CCCCC(=O)NC1=C(C=C(C=C1)Cl)S(=O)(=O)N2C=CC=C2C(=O)OCC
InChI
InChI=1S/C18H21ClN2O5S/c1-3-5-8-17(22)20-14-10-9-13(19)12-16(14)27(24,25)21-11-6-7-15(21)18(23)26-4-2/h6-7,9-12H,3-5,8H2,1-2H3,(H,20,22)
InChIKey
DIQMHQIKUXKWCD-UHFFFAOYSA-N
Compound name
ethyl 1-[5-chloro-2-(pentanoylamino)phenyl]sulfonylpyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

412.08597 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.09325 195.0
[M+Na]+ 435.07519 202.4
[M-H]- 411.07869 201.0
[M+NH4]+ 430.11979 207.2
[M+K]+ 451.04913 197.5
[M+H-H2O]+ 395.08323 188.1
[M+HCOO]- 457.08417 207.0
[M+CH3COO]- 471.09982 220.1
[M+Na-2H]- 433.06064 193.4
[M]+ 412.08542 204.0
[M]- 412.08652 204.0
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.