CID 497262

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

Structural Information

Molecular Formula
C17H19ClN2O5S
SMILES
CCCC(=O)NC1=C(C=C(C=C1)Cl)S(=O)(=O)N2C=CC=C2C(=O)OCC
InChI
InChI=1S/C17H19ClN2O5S/c1-3-6-16(21)19-13-9-8-12(18)11-15(13)26(23,24)20-10-5-7-14(20)17(22)25-4-2/h5,7-11H,3-4,6H2,1-2H3,(H,19,21)
InChIKey
MGSILAIZPSMUMH-UHFFFAOYSA-N
Compound name
ethyl 1-[2-(butanoylamino)-5-chlorophenyl]sulfonylpyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.0703 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.07758 190.6
[M+Na]+ 421.05952 198.5
[M-H]- 397.06302 196.9
[M+NH4]+ 416.10412 203.4
[M+K]+ 437.03346 193.7
[M+H-H2O]+ 381.06756 184.0
[M+HCOO]- 443.06850 203.0
[M+CH3COO]- 457.08415 217.2
[M+Na-2H]- 419.04497 189.5
[M]+ 398.06975 199.3
[M]- 398.07085 199.3
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.