CID 475658

Chembl294602

Structural Information

Molecular Formula
C19H19NO3S
SMILES
CC1=CC=C(C=C1)C(C2=CN(C=C2)S(=O)(=O)C3=CC=C(C=C3)C)O
InChI
InChI=1S/C19H19NO3S/c1-14-3-7-16(8-4-14)19(21)17-11-12-20(13-17)24(22,23)18-9-5-15(2)6-10-18/h3-13,19,21H,1-2H3
InChIKey
VPYGQSNXPYQRHP-UHFFFAOYSA-N
Compound name
(4-methylphenyl)-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

341.10855 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.11583 179.9
[M+Na]+ 364.09777 188.6
[M-H]- 340.10127 188.1
[M+NH4]+ 359.14237 193.7
[M+K]+ 380.07171 183.0
[M+H-H2O]+ 324.10581 172.4
[M+HCOO]- 386.10675 195.5
[M+CH3COO]- 400.12240 205.9
[M+Na-2H]- 362.08322 179.8
[M]+ 341.10800 183.0
[M]- 341.10910 183.0
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.