CID 16077424

4-[[4-(ethoxymethyl)-3-isopropyl-2-phenylsulfanyl-pyrrol-1-yl]methyl]pyridine

Structural Information

Molecular Formula
C22H26N2OS
SMILES
CCOCC1=CN(C(=C1C(C)C)SC2=CC=CC=C2)CC3=CC=NC=C3
InChI
InChI=1S/C22H26N2OS/c1-4-25-16-19-15-24(14-18-10-12-23-13-11-18)22(21(19)17(2)3)26-20-8-6-5-7-9-20/h5-13,15,17H,4,14,16H2,1-3H3
InChIKey
DUXZTFIMFKMBPN-UHFFFAOYSA-N
Compound name
4-[[4-(ethoxymethyl)-2-phenylsulfanyl-3-propan-2-ylpyrrol-1-yl]methyl]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

366.17657 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.18385 189.5
[M+Na]+ 389.16579 197.0
[M-H]- 365.16929 196.8
[M+NH4]+ 384.21039 201.9
[M+K]+ 405.13973 190.7
[M+H-H2O]+ 349.17383 179.9
[M+HCOO]- 411.17477 205.2
[M+CH3COO]- 425.19042 199.4
[M+Na-2H]- 387.15124 187.0
[M]+ 366.17602 194.9
[M]- 366.17712 194.9
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.