CID 497192

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

Structural Information

Molecular Formula
C20H22N2OS
SMILES
CC(C)C1=C(N(C=C1CO)CC2=CC=NC=C2)SC3=CC=CC=C3
InChI
InChI=1S/C20H22N2OS/c1-15(2)19-17(14-23)13-22(12-16-8-10-21-11-9-16)20(19)24-18-6-4-3-5-7-18/h3-11,13,15,23H,12,14H2,1-2H3
InChIKey
DMBLEZTUSCEMQI-UHFFFAOYSA-N
Compound name
[5-phenylsulfanyl-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

338.1453 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.15258 180.6
[M+Na]+ 361.13452 188.5
[M-H]- 337.13802 186.9
[M+NH4]+ 356.17912 193.4
[M+K]+ 377.10846 181.8
[M+H-H2O]+ 321.14256 171.7
[M+HCOO]- 383.14350 195.4
[M+CH3COO]- 397.15915 190.7
[M+Na-2H]- 359.11997 178.7
[M]+ 338.14475 183.5
[M]- 338.14585 183.5
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.