CID 497190

Schembl6822808

Structural Information

Molecular Formula
C20H20Cl2N2OS
SMILES
CC(C)C1=C(N(C=C1CO)CC2=CC=NC=C2)SC3=CC(=CC(=C3)Cl)Cl
InChI
InChI=1S/C20H20Cl2N2OS/c1-13(2)19-15(12-25)11-24(10-14-3-5-23-6-4-14)20(19)26-18-8-16(21)7-17(22)9-18/h3-9,11,13,25H,10,12H2,1-2H3
InChIKey
IQXFKQNAMUFNKC-UHFFFAOYSA-N
Compound name
[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

8
Patents

406.06735 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.07463 191.8
[M+Na]+ 429.05657 202.1
[M-H]- 405.06007 197.9
[M+NH4]+ 424.10117 203.7
[M+K]+ 445.03051 193.4
[M+H-H2O]+ 389.06461 184.1
[M+HCOO]- 451.06555 196.8
[M+CH3COO]- 465.08120 201.3
[M+Na-2H]- 427.04202 187.5
[M]+ 406.06680 198.7
[M]- 406.06790 198.7
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

patents stripe