CID 393144

Vge3bkr7cx

Structural Information

Molecular Formula
C16H17ClN2O5S
SMILES
CCC(=O)NC1=C(C=C(C=C1)Cl)S(=O)(=O)N2C=CC=C2C(=O)OCC
InChI
InChI=1S/C16H17ClN2O5S/c1-3-15(20)18-12-8-7-11(17)10-14(12)25(22,23)19-9-5-6-13(19)16(21)24-4-2/h5-10H,3-4H2,1-2H3,(H,18,20)
InChIKey
UCQSWSSAMLXKRN-UHFFFAOYSA-N
Compound name
ethyl 1-[5-chloro-2-(propanoylamino)phenyl]sulfonylpyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

384.05466 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.06194 186.2
[M+Na]+ 407.04388 194.5
[M-H]- 383.04738 192.6
[M+NH4]+ 402.08848 199.5
[M+K]+ 423.01782 190.0
[M+H-H2O]+ 367.05192 179.7
[M+HCOO]- 429.05286 198.9
[M+CH3COO]- 443.06851 214.3
[M+Na-2H]- 405.02933 185.5
[M]+ 384.05411 194.5
[M]- 384.05521 194.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.