CID 497323

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

Structural Information

Molecular Formula
C15H14BrClN2O5S
SMILES
CCOC(=O)C1=CC=CN1S(=O)(=O)C2=C(C=CC(=C2)Cl)NC(=O)CBr
InChI
InChI=1S/C15H14BrClN2O5S/c1-2-24-15(21)12-4-3-7-19(12)25(22,23)13-8-10(17)5-6-11(13)18-14(20)9-16/h3-8H,2,9H2,1H3,(H,18,20)
InChIKey
ICPCWCCLTIHSGO-UHFFFAOYSA-N
Compound name
ethyl 1-[2-[(2-bromoacetyl)amino]-5-chlorophenyl]sulfonylpyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

447.94952 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.95680 182.0
[M+Na]+ 470.93874 194.0
[M-H]- 446.94224 190.9
[M+NH4]+ 465.98334 196.9
[M+K]+ 486.91268 180.9
[M+H-H2O]+ 430.94678 181.6
[M+HCOO]- 492.94772 193.2
[M+CH3COO]- 506.96337 219.1
[M+Na-2H]- 468.92419 184.0
[M]+ 447.94897 208.0
[M]- 447.95007 208.0
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.