CID 497265

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

Structural Information

Molecular Formula
C21H27ClN2O5S
SMILES
CCCCCCCC(=O)NC1=C(C=C(C=C1)Cl)S(=O)(=O)N2C=CC=C2C(=O)OCC
InChI
InChI=1S/C21H27ClN2O5S/c1-3-5-6-7-8-11-20(25)23-17-13-12-16(22)15-19(17)30(27,28)24-14-9-10-18(24)21(26)29-4-2/h9-10,12-15H,3-8,11H2,1-2H3,(H,23,25)
InChIKey
OVJFYZNIFIUVJQ-UHFFFAOYSA-N
Compound name
ethyl 1-[5-chloro-2-(octanoylamino)phenyl]sulfonylpyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

454.13293 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.14021 208.0
[M+Na]+ 477.12215 214.0
[M-H]- 453.12565 213.5
[M+NH4]+ 472.16675 218.4
[M+K]+ 493.09609 208.5
[M+H-H2O]+ 437.13019 200.6
[M+HCOO]- 499.13113 219.1
[M+CH3COO]- 513.14678 228.8
[M+Na-2H]- 475.10760 205.1
[M]+ 454.13238 218.0
[M]- 454.13348 218.0
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.