CID 16077407

Chembl3609713

Structural Information

Molecular Formula
C20H21FN2OS
SMILES
CC(C)C1=C(N(C=C1CO)CC2=CC=NC=C2)SC3=CC=CC(=C3)F
InChI
InChI=1S/C20H21FN2OS/c1-14(2)19-16(13-24)12-23(11-15-6-8-22-9-7-15)20(19)25-18-5-3-4-17(21)10-18/h3-10,12,14,24H,11,13H2,1-2H3
InChIKey
CFZCWOKKSINUHX-UHFFFAOYSA-N
Compound name
[5-(3-fluorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

356.13586 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.14314 183.1
[M+Na]+ 379.12508 191.9
[M-H]- 355.12858 188.4
[M+NH4]+ 374.16968 195.4
[M+K]+ 395.09902 184.7
[M+H-H2O]+ 339.13312 173.5
[M+HCOO]- 401.13406 196.9
[M+CH3COO]- 415.14971 193.0
[M+Na-2H]- 377.11053 180.0
[M]+ 356.13531 185.5
[M]- 356.13641 185.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.