CID 16077428

[5-(3,5-dichlorophenyl)sulfanyl-4-isopropyl-1-(4-pyridylmethyl)pyrrol-3-yl]-phenyl-methanol

Structural Information

Molecular Formula
C26H24Cl2N2OS
SMILES
CC(C)C1=C(N(C=C1C(C2=CC=CC=C2)O)CC3=CC=NC=C3)SC4=CC(=CC(=C4)Cl)Cl
InChI
InChI=1S/C26H24Cl2N2OS/c1-17(2)24-23(25(31)19-6-4-3-5-7-19)16-30(15-18-8-10-29-11-9-18)26(24)32-22-13-20(27)12-21(28)14-22/h3-14,16-17,25,31H,15H2,1-2H3
InChIKey
CDCMIVFTXLETSD-UHFFFAOYSA-N
Compound name
[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-phenylmethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

482.09863 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.10591 211.3
[M+Na]+ 505.08785 219.9
[M-H]- 481.09135 220.0
[M+NH4]+ 500.13245 219.5
[M+K]+ 521.06179 210.5
[M+H-H2O]+ 465.09589 202.0
[M+HCOO]- 527.09683 214.8
[M+CH3COO]- 541.11248 219.1
[M+Na-2H]- 503.07330 205.7
[M]+ 482.09808 217.6
[M]- 482.09918 217.6
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.