CID 16077410

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

Structural Information

Molecular Formula
C21H24N2OS
SMILES
CC1=CC=CC=C1SC2=C(C(=CN2CC3=CC=NC=C3)CO)C(C)C
InChI
InChI=1S/C21H24N2OS/c1-15(2)20-18(14-24)13-23(12-17-8-10-22-11-9-17)21(20)25-19-7-5-4-6-16(19)3/h4-11,13,15,24H,12,14H2,1-3H3
InChIKey
YIBIHEFLFWSAFA-UHFFFAOYSA-N
Compound name
[5-(2-methylphenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
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]+ 353.168226 185.0
[M+Na]+ 375.150168 193.3
[M-H]- 351.153674 191.5
[M+NH4]+ 370.194773 197.5
[M+K]+ 391.124108 186.5
[M+H-H2O]+ 335.158210 176.2
[M+HCOO]- 397.159151 199.5
[M+CH3COO]- 411.174801 195.0
[M+Na-2H]- 373.135616 182.0
[M]+ 352.16040142 188.7
[M]- 352.16149858 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.