CID 475651

Chembl57709

Structural Information

Molecular Formula
C18H15Cl2NO3S
SMILES
CC1=CC=CC=C1S(=O)(=O)N2C=CC(=C2)C(C3=C(C=C(C=C3)Cl)Cl)O
InChI
InChI=1S/C18H15Cl2NO3S/c1-12-4-2-3-5-17(12)25(23,24)21-9-8-13(11-21)18(22)15-7-6-14(19)10-16(15)20/h2-11,18,22H,1H3
InChIKey
VFWQZUNWBSJQKM-UHFFFAOYSA-N
Compound name
(2,4-dichlorophenyl)-[1-(2-methylphenyl)sulfonylpyrrol-3-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

395.01498 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.02226 187.2
[M+Na]+ 418.00420 197.9
[M-H]- 394.00770 195.3
[M+NH4]+ 413.04880 200.5
[M+K]+ 433.97814 190.5
[M+H-H2O]+ 378.01224 181.1
[M+HCOO]- 440.01318 193.4
[M+CH3COO]- 454.02883 211.9
[M+Na-2H]- 415.98965 185.9
[M]+ 395.01443 193.7
[M]- 395.01553 193.7
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.