CID 497319

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

Structural Information

Molecular Formula
C17H19ClN2O5S
SMILES
CCOC(=O)C1=CC=CN1S(=O)(=O)C2=C(C=CC(=C2)Cl)NC(=O)C(C)C
InChI
InChI=1S/C17H19ClN2O5S/c1-4-25-17(22)14-6-5-9-20(14)26(23,24)15-10-12(18)7-8-13(15)19-16(21)11(2)3/h5-11H,4H2,1-3H3,(H,19,21)
InChIKey
HKFWGBPPIJJUPV-UHFFFAOYSA-N
Compound name
ethyl 1-[5-chloro-2-(2-methylpropanoylamino)phenyl]sulfonylpyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.0703 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.07758 189.6
[M+Na]+ 421.05952 197.1
[M-H]- 397.06302 196.0
[M+NH4]+ 416.10412 202.3
[M+K]+ 437.03346 193.0
[M+H-H2O]+ 381.06756 183.2
[M+HCOO]- 443.06850 201.0
[M+CH3COO]- 457.08415 218.1
[M+Na-2H]- 419.04497 187.6
[M]+ 398.06975 197.8
[M]- 398.07085 197.8
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.