CID 497320

Ethyl 1-[5-chloro-2-(3-methylbutanoylamino)phenyl]sulfonylpyrrole-2-carboxylate

Structural Information

Molecular Formula
C18H21ClN2O5S
SMILES
CCOC(=O)C1=CC=CN1S(=O)(=O)C2=C(C=CC(=C2)Cl)NC(=O)CC(C)C
InChI
InChI=1S/C18H21ClN2O5S/c1-4-26-18(23)15-6-5-9-21(15)27(24,25)16-11-13(19)7-8-14(16)20-17(22)10-12(2)3/h5-9,11-12H,4,10H2,1-3H3,(H,20,22)
InChIKey
DAXOSQBWIGWNHI-UHFFFAOYSA-N
Compound name
ethyl 1-[5-chloro-2-(3-methylbutanoylamino)phenyl]sulfonylpyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

412.08597 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.09325 194.0
[M+Na]+ 435.07519 201.1
[M-H]- 411.07869 200.2
[M+NH4]+ 430.11979 206.1
[M+K]+ 451.04913 196.8
[M+H-H2O]+ 395.08323 187.5
[M+HCOO]- 457.08417 205.1
[M+CH3COO]- 471.09982 221.0
[M+Na-2H]- 433.06064 191.6
[M]+ 412.08542 202.5
[M]- 412.08652 202.5
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.