CID 16046229

Chembl3609714

Structural Information

Molecular Formula
C21H24N2OS
SMILES
CC1=CC(=CC=C1)SC2=C(C(=CN2CC3=CC=NC=C3)CO)C(C)C
InChI
InChI=1S/C21H24N2OS/c1-15(2)20-18(14-24)13-23(12-17-7-9-22-10-8-17)21(20)25-19-6-4-5-16(3)11-19/h4-11,13,15,24H,12,14H2,1-3H3
InChIKey
ABNWWXOMWPUHHV-UHFFFAOYSA-N
Compound name
[5-(3-methylphenyl)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

352.16095 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.16823 185.0
[M+Na]+ 375.15017 193.3
[M-H]- 351.15367 191.5
[M+NH4]+ 370.19477 197.5
[M+K]+ 391.12411 186.5
[M+H-H2O]+ 335.15821 176.2
[M+HCOO]- 397.15915 199.5
[M+CH3COO]- 411.17480 195.0
[M+Na-2H]- 373.13562 182.0
[M]+ 352.16040 188.7
[M]- 352.16150 188.7
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.