CID 16077415

[5-(3,5-dichlorophenyl)sulfanyl-4-isopropyl-1-(2-pyridylmethyl)pyrrol-3-yl]methanol

Structural Information

Molecular Formula
C20H20Cl2N2OS
SMILES
CC(C)C1=C(N(C=C1CO)CC2=CC=CC=N2)SC3=CC(=CC(=C3)Cl)Cl
InChI
InChI=1S/C20H20Cl2N2OS/c1-13(2)19-14(12-25)10-24(11-17-5-3-4-6-23-17)20(19)26-18-8-15(21)7-16(22)9-18/h3-10,13,25H,11-12H2,1-2H3
InChIKey
QNLJTHWTJGCDBF-UHFFFAOYSA-N
Compound name
[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-2-ylmethyl)pyrrol-3-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.