CID 16077440

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

Structural Information

Molecular Formula
C23H24Cl2N2OS
SMILES
C1CCC(CC1)C2=C(N(C=C2CO)CC3=CC=NC=C3)SC4=CC(=CC(=C4)Cl)Cl
InChI
InChI=1S/C23H24Cl2N2OS/c24-19-10-20(25)12-21(11-19)29-23-22(17-4-2-1-3-5-17)18(15-28)14-27(23)13-16-6-8-26-9-7-16/h6-12,14,17,28H,1-5,13,15H2
InChIKey
DCFJJZDCERWIDT-UHFFFAOYSA-N
Compound name
[4-cyclohexyl-5-(3,5-dichlorophenyl)sulfanyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

446.09863 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.10591 204.1
[M+Na]+ 469.08785 211.8
[M-H]- 445.09135 211.8
[M+NH4]+ 464.13245 213.6
[M+K]+ 485.06179 202.4
[M+H-H2O]+ 429.09589 194.7
[M+HCOO]- 491.09683 206.3
[M+CH3COO]- 505.11248 211.6
[M+Na-2H]- 467.07330 198.7
[M]+ 446.09808 206.1
[M]- 446.09918 206.1
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.