CID 497195

[5-(benzenesulfonyl)-4-isopropyl-1-(4-pyridylmethyl)pyrrol-3-yl]methanol

Structural Information

Molecular Formula
C20H22N2O3S
SMILES
CC(C)C1=C(N(C=C1CO)CC2=CC=NC=C2)S(=O)(=O)C3=CC=CC=C3
InChI
InChI=1S/C20H22N2O3S/c1-15(2)19-17(14-23)13-22(12-16-8-10-21-11-9-16)20(19)26(24,25)18-6-4-3-5-7-18/h3-11,13,15,23H,12,14H2,1-2H3
InChIKey
DYPNQYXNTIMENO-UHFFFAOYSA-N
Compound name
[5-(benzenesulfonyl)-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

370.1351 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.14238 188.3
[M+Na]+ 393.12432 196.4
[M-H]- 369.12782 194.9
[M+NH4]+ 388.16892 199.4
[M+K]+ 409.09826 190.5
[M+H-H2O]+ 353.13236 179.8
[M+HCOO]- 415.13330 202.2
[M+CH3COO]- 429.14895 211.5
[M+Na-2H]- 391.10977 187.6
[M]+ 370.13455 192.0
[M]- 370.13565 192.0
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.