CID 475670

Chembl57752

Structural Information

Molecular Formula
C18H15Cl2NO3S
SMILES
COC(C1=CN(C=C1)S(=O)(=O)C2=CC=CC=C2)C3=C(C=C(C=C3)Cl)Cl
InChI
InChI=1S/C18H15Cl2NO3S/c1-24-18(16-8-7-14(19)11-17(16)20)13-9-10-21(12-13)25(22,23)15-5-3-2-4-6-15/h2-12,18H,1H3
InChIKey
NPCPFBYKDSJRMQ-UHFFFAOYSA-N
Compound name
1-(benzenesulfonyl)-3-[(2,4-dichlorophenyl)-methoxymethyl]pyrrole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

395.01498 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.02226 188.1
[M+Na]+ 418.00420 198.5
[M-H]- 394.00770 197.2
[M+NH4]+ 413.04880 201.8
[M+K]+ 433.97814 191.8
[M+H-H2O]+ 378.01224 181.3
[M+HCOO]- 440.01318 195.8
[M+CH3COO]- 454.02883 213.0
[M+Na-2H]- 415.98965 187.7
[M]+ 395.01443 196.0
[M]- 395.01553 196.0
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.