CID 475661

Chembl57304

Structural Information

Molecular Formula
C21H18Cl3NO5S
SMILES
CC(C)OC(=O)C1=CC(=CN1S(=O)(=O)C2=CC=C(C=C2)Cl)C(C3=C(C=C(C=C3)Cl)Cl)O
InChI
InChI=1S/C21H18Cl3NO5S/c1-12(2)30-21(27)19-9-13(20(26)17-8-5-15(23)10-18(17)24)11-25(19)31(28,29)16-6-3-14(22)4-7-16/h3-12,20,26H,1-2H3
InChIKey
ZSCIVTPGUDJVEH-UHFFFAOYSA-N
Compound name
propan-2-yl 1-(4-chlorophenyl)sulfonyl-4-[(2,4-dichlorophenyl)-hydroxymethyl]pyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

500.99713 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 502.00441 204.3
[M+Na]+ 523.98635 213.1
[M-H]- 499.98985 211.7
[M+NH4]+ 519.03095 213.5
[M+K]+ 539.96029 207.3
[M+H-H2O]+ 483.99439 199.1
[M+HCOO]- 545.99533 203.4
[M+CH3COO]- 560.01098 230.2
[M+Na-2H]- 521.97180 199.7
[M]+ 500.99658 213.7
[M]- 500.99768 213.7
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.