CID 464828

173908-59-3

Structural Information

Molecular Formula
C18H19ClN2O7S
SMILES
CCOC(=O)CC(=O)NC1=C(C=C(C=C1)Cl)S(=O)(=O)N2C=CC=C2C(=O)OCC
InChI
InChI=1S/C18H19ClN2O7S/c1-3-27-17(23)11-16(22)20-13-8-7-12(19)10-15(13)29(25,26)21-9-5-6-14(21)18(24)28-4-2/h5-10H,3-4,11H2,1-2H3,(H,20,22)
InChIKey
RZVGLEGUQLDRRR-UHFFFAOYSA-N
Compound name
ethyl 1-[5-chloro-2-[(3-ethoxy-3-oxopropanoyl)amino]phenyl]sulfonylpyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

442.06015 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.06743 198.0
[M+Na]+ 465.04937 204.7
[M-H]- 441.05287 204.2
[M+NH4]+ 460.09397 208.5
[M+K]+ 481.02331 201.3
[M+H-H2O]+ 425.05741 191.3
[M+HCOO]- 487.05835 209.7
[M+CH3COO]- 501.07400 224.0
[M+Na-2H]- 463.03482 196.4
[M]+ 442.05960 208.5
[M]- 442.06070 208.5
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.