CID 16077413

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

Structural Information

Molecular Formula
C21H22Cl2N2OS
SMILES
CC(C)C1=C(N(C=C1CO)CC2=CC=C(C=C2)N)SC3=CC(=CC(=C3)Cl)Cl
InChI
InChI=1S/C21H22Cl2N2OS/c1-13(2)20-15(12-26)11-25(10-14-3-5-18(24)6-4-14)21(20)27-19-8-16(22)7-17(23)9-19/h3-9,11,13,26H,10,12,24H2,1-2H3
InChIKey
WDOKEFHXGMWXQJ-UHFFFAOYSA-N
Compound name
[1-[(4-aminophenyl)methyl]-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylpyrrol-3-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

420.08298 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.09026 197.9
[M+Na]+ 443.07220 207.6
[M-H]- 419.07570 204.9
[M+NH4]+ 438.11680 210.2
[M+K]+ 459.04614 198.4
[M+H-H2O]+ 403.08024 191.1
[M+HCOO]- 465.08118 204.2
[M+CH3COO]- 479.09683 207.1
[M+Na-2H]- 441.05765 192.2
[M]+ 420.08243 203.7
[M]- 420.08353 203.7
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

No patent data available for this compound.