CID 497330

Ethyl 1-[5-chloro-2-[[2-(2-hydroxyethylamino)acetyl]amino]phenyl]sulfonylpyrrole-2-carboxylate

Structural Information

Molecular Formula
C17H20ClN3O6S
SMILES
CCOC(=O)C1=CC=CN1S(=O)(=O)C2=C(C=CC(=C2)Cl)NC(=O)CNCCO
InChI
InChI=1S/C17H20ClN3O6S/c1-2-27-17(24)14-4-3-8-21(14)28(25,26)15-10-12(18)5-6-13(15)20-16(23)11-19-7-9-22/h3-6,8,10,19,22H,2,7,9,11H2,1H3,(H,20,23)
InChIKey
KRXNSUZKSPXBQH-UHFFFAOYSA-N
Compound name
ethyl 1-[5-chloro-2-[[2-(2-hydroxyethylamino)acetyl]amino]phenyl]sulfonylpyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

429.07614 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.08342 195.8
[M+Na]+ 452.06536 201.7
[M-H]- 428.06886 200.4
[M+NH4]+ 447.10996 205.9
[M+K]+ 468.03930 197.0
[M+H-H2O]+ 412.07340 188.8
[M+HCOO]- 474.07434 207.8
[M+CH3COO]- 488.08999 222.5
[M+Na-2H]- 450.05081 195.6
[M]+ 429.07559 203.2
[M]- 429.07669 203.2
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.