CID 475642

Chembl58696

Structural Information

Molecular Formula
C17H15NO3S
SMILES
C1=CC=C(C=C1)C(C2=CN(C=C2)S(=O)(=O)C3=CC=CC=C3)O
InChI
InChI=1S/C17H15NO3S/c19-17(14-7-3-1-4-8-14)15-11-12-18(13-15)22(20,21)16-9-5-2-6-10-16/h1-13,17,19H
InChIKey
WLJCEQOZXUCHFH-UHFFFAOYSA-N
Compound name
[1-(benzenesulfonyl)pyrrol-3-yl]-phenylmethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

313.07727 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.08455 171.6
[M+Na]+ 336.06649 179.6
[M-H]- 312.06999 179.5
[M+NH4]+ 331.11109 186.0
[M+K]+ 352.04043 174.4
[M+H-H2O]+ 296.07453 164.1
[M+HCOO]- 358.07547 188.0
[M+CH3COO]- 372.09112 197.7
[M+Na-2H]- 334.05194 173.8
[M]+ 313.07672 173.2
[M]- 313.07782 173.2
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.