CID 475671

Chembl292878

Structural Information

Molecular Formula
C19H15Cl2NO4S
SMILES
CC(=O)OC(C1=CN(C=C1)S(=O)(=O)C2=CC=CC=C2)C3=C(C=C(C=C3)Cl)Cl
InChI
InChI=1S/C19H15Cl2NO4S/c1-13(23)26-19(17-8-7-15(20)11-18(17)21)14-9-10-22(12-14)27(24,25)16-5-3-2-4-6-16/h2-12,19H,1H3
InChIKey
IDXJOYXGIFUSHR-UHFFFAOYSA-N
Compound name
[[1-(benzenesulfonyl)pyrrol-3-yl]-(2,4-dichlorophenyl)methyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

423.0099 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.01718 193.5
[M+Na]+ 445.99912 203.2
[M-H]- 422.00262 202.8
[M+NH4]+ 441.04372 205.9
[M+K]+ 461.97306 197.0
[M+H-H2O]+ 406.00716 186.8
[M+HCOO]- 468.00810 200.4
[M+CH3COO]- 482.02375 217.4
[M+Na-2H]- 443.98457 192.1
[M]+ 423.00935 201.9
[M]- 423.01045 201.9
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.