CID 475656

Chembl301026

Structural Information

Molecular Formula
C17H12Cl2N2O5S
SMILES
C1=CC(=CC=C1[N+](=O)[O-])S(=O)(=O)N2C=CC(=C2)C(C3=C(C=C(C=C3)Cl)Cl)O
InChI
InChI=1S/C17H12Cl2N2O5S/c18-12-1-6-15(16(19)9-12)17(22)11-7-8-20(10-11)27(25,26)14-4-2-13(3-5-14)21(23)24/h1-10,17,22H
InChIKey
ZIYVQGDEYNGNMF-UHFFFAOYSA-N
Compound name
(2,4-dichlorophenyl)-[1-(4-nitrophenyl)sulfonylpyrrol-3-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

425.9844 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.99168 193.0
[M+Na]+ 448.97362 200.3
[M-H]- 424.97712 200.5
[M+NH4]+ 444.01822 203.1
[M+K]+ 464.94756 190.2
[M+H-H2O]+ 408.98166 191.1
[M+HCOO]- 470.98260 200.1
[M+CH3COO]- 484.99825 210.0
[M+Na-2H]- 446.95907 194.8
[M]+ 425.98385 196.9
[M]- 425.98495 196.9
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.