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]+ 339.152576 180.6
[M+Na]+ 361.134518 188.5
[M-H]- 337.138024 186.9
[M+NH4]+ 356.179123 193.4
[M+K]+ 377.108458 181.8
[M+H-H2O]+ 321.142560 171.7
[M+HCOO]- 383.143501 195.4
[M+CH3COO]- 397.159151 190.7
[M+Na-2H]- 359.119966 178.7
[M]+ 338.14475142 183.5
[M]- 338.14584858 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.