CID 497326

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

Structural Information

Molecular Formula
C16H17ClN2O7S2
SMILES
CCOC(=O)C1=CC=CN1S(=O)(=O)C2=C(C=CC(=C2)Cl)NC(=O)CS(=O)(=O)C
InChI
InChI=1S/C16H17ClN2O7S2/c1-3-26-16(21)13-5-4-8-19(13)28(24,25)14-9-11(17)6-7-12(14)18-15(20)10-27(2,22)23/h4-9H,3,10H2,1-2H3,(H,18,20)
InChIKey
UAUMYZMSDKLUHF-UHFFFAOYSA-N
Compound name
ethyl 1-[5-chloro-2-[(2-methylsulfonylacetyl)amino]phenyl]sulfonylpyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

448.01657 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.02385 199.2
[M+Na]+ 471.00579 206.7
[M-H]- 447.00929 205.2
[M+NH4]+ 466.05039 209.6
[M+K]+ 486.97973 201.8
[M+H-H2O]+ 431.01383 193.5
[M+HCOO]- 493.01477 205.6
[M+CH3COO]- 507.03042 221.6
[M+Na-2H]- 468.99124 199.9
[M]+ 448.01602 208.8
[M]- 448.01712 208.8
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.