CID 16077439

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

Structural Information

Molecular Formula
C20H18Cl2N2OS
SMILES
C1CC1C2=C(N(C=C2CO)CC3=CC=NC=C3)SC4=CC(=CC(=C4)Cl)Cl
InChI
InChI=1S/C20H18Cl2N2OS/c21-16-7-17(22)9-18(8-16)26-20-19(14-1-2-14)15(12-25)11-24(20)10-13-3-5-23-6-4-13/h3-9,11,14,25H,1-2,10,12H2
InChIKey
DDFXLJHYRXGPKM-UHFFFAOYSA-N
Compound name
[4-cyclopropyl-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

404.0517 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.05898 181.6
[M+Na]+ 427.04092 193.0
[M-H]- 403.04442 190.2
[M+NH4]+ 422.08552 188.8
[M+K]+ 443.01486 183.9
[M+H-H2O]+ 387.04896 173.7
[M+HCOO]- 449.04990 188.8
[M+CH3COO]- 463.06555 191.2
[M+Na-2H]- 425.02637 179.1
[M]+ 404.05115 189.4
[M]- 404.05225 189.4
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.