CID 475648

Chembl291945

Structural Information

Molecular Formula
C17H13F2NO3S
SMILES
C1=CC=C(C=C1)S(=O)(=O)N2C=CC(=C2)C(C3=C(C=CC=C3F)F)O
InChI
InChI=1S/C17H13F2NO3S/c18-14-7-4-8-15(19)16(14)17(21)12-9-10-20(11-12)24(22,23)13-5-2-1-3-6-13/h1-11,17,21H
InChIKey
OQWCYSPLMNPETB-UHFFFAOYSA-N
Compound name
[1-(benzenesulfonyl)pyrrol-3-yl]-(2,6-difluorophenyl)methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

349.0584 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.06568 176.1
[M+Na]+ 372.04762 185.7
[M-H]- 348.05112 181.8
[M+NH4]+ 367.09222 189.3
[M+K]+ 388.02156 179.6
[M+H-H2O]+ 332.05566 166.9
[M+HCOO]- 394.05660 190.2
[M+CH3COO]- 408.07225 205.3
[M+Na-2H]- 370.03307 175.8
[M]+ 349.05785 176.5
[M]- 349.05895 176.5
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.