CID 16077414

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

Structural Information

Molecular Formula
C21H20Cl2N2O3S
SMILES
CC(C)C1=C(N(C=C1CO)CC2=CC=C(C=C2)[N+](=O)[O-])SC3=CC(=CC(=C3)Cl)Cl
InChI
InChI=1S/C21H20Cl2N2O3S/c1-13(2)20-15(12-26)11-24(10-14-3-5-18(6-4-14)25(27)28)21(20)29-19-8-16(22)7-17(23)9-19/h3-9,11,13,26H,10,12H2,1-2H3
InChIKey
GLWOJUMZUVLMCS-UHFFFAOYSA-N
Compound name
[5-(3,5-dichlorophenyl)sulfanyl-1-[(4-nitrophenyl)methyl]-4-propan-2-ylpyrrol-3-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

450.05716 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.06444 204.7
[M+Na]+ 473.04638 211.8
[M-H]- 449.04988 211.7
[M+NH4]+ 468.09098 214.7
[M+K]+ 489.02032 200.1
[M+H-H2O]+ 433.05442 202.2
[M+HCOO]- 495.05536 211.2
[M+CH3COO]- 509.07101 221.0
[M+Na-2H]- 471.03183 201.3
[M]+ 450.05661 210.0
[M]- 450.05771 210.0
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.