CID 475662

Chembl58576

Structural Information

Molecular Formula
C22H21Cl2NO5S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2C=C(C=C2C(=O)OC(C)C)C(C3=C(C=C(C=C3)Cl)Cl)O
InChI
InChI=1S/C22H21Cl2NO5S/c1-13(2)30-22(27)20-10-15(21(26)18-9-6-16(23)11-19(18)24)12-25(20)31(28,29)17-7-4-14(3)5-8-17/h4-13,21,26H,1-3H3
InChIKey
JZRZJYHUGZTRFM-UHFFFAOYSA-N
Compound name
propan-2-yl 4-[(2,4-dichlorophenyl)-hydroxymethyl]-1-(4-methylphenyl)sulfonylpyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

481.05176 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 482.05904 205.2
[M+Na]+ 504.04098 213.8
[M-H]- 480.04448 213.5
[M+NH4]+ 499.08558 214.9
[M+K]+ 520.01492 208.0
[M+H-H2O]+ 464.04902 199.2
[M+HCOO]- 526.04996 209.0
[M+CH3COO]- 540.06561 229.1
[M+Na-2H]- 502.02643 200.8
[M]+ 481.05121 214.7
[M]- 481.05231 214.7
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.