CID 475664

Chembl57795

Structural Information

Molecular Formula
C20H15Cl3N2O7S
SMILES
CCOC(=O)C1=CC(=CN1S(=O)(=O)C2=C(C=CC(=C2)Cl)[N+](=O)[O-])C(C3=C(C=C(C=C3)Cl)Cl)O
InChI
InChI=1S/C20H15Cl3N2O7S/c1-2-32-20(27)17-7-11(19(26)14-5-3-12(21)8-15(14)23)10-24(17)33(30,31)18-9-13(22)4-6-16(18)25(28)29/h3-10,19,26H,2H2,1H3
InChIKey
XUNHRHXSBUZVTP-UHFFFAOYSA-N
Compound name
ethyl 1-(5-chloro-2-nitrophenyl)sulfonyl-4-[(2,4-dichlorophenyl)-hydroxymethyl]pyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

531.96655 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 532.97383 212.9
[M+Na]+ 554.95577 218.9
[M-H]- 530.95927 219.6
[M+NH4]+ 550.00037 219.1
[M+K]+ 570.92971 210.3
[M+H-H2O]+ 514.96381 211.8
[M+HCOO]- 576.96475 213.5
[M+CH3COO]- 590.98040 228.5
[M+Na-2H]- 552.94122 211.7
[M]+ 531.96600 220.3
[M]- 531.96710 220.3
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.