CID 3068272

3-benzylthio-2-(2,4-dichlorophenyl)-1-(imidazol-1-yl)-2-propanol

Structural Information

Molecular Formula
C19H18Cl2N2OS
SMILES
C1=CC=C(C=C1)CSCC(CN2C=CN=C2)(C3=C(C=C(C=C3)Cl)Cl)O
InChI
InChI=1S/C19H18Cl2N2OS/c20-16-6-7-17(18(21)10-16)19(24,12-23-9-8-22-14-23)13-25-11-15-4-2-1-3-5-15/h1-10,14,24H,11-13H2
InChIKey
SBTORFVGTYHYCY-UHFFFAOYSA-N
Compound name
1-benzylsulfanyl-2-(2,4-dichlorophenyl)-3-imidazol-1-ylpropan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

392.0517 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.05898 189.5
[M+Na]+ 415.04092 198.4
[M-H]- 391.04442 195.0
[M+NH4]+ 410.08552 201.3
[M+K]+ 431.01486 189.8
[M+H-H2O]+ 375.04896 181.4
[M+HCOO]- 437.04990 194.3
[M+CH3COO]- 451.06555 198.6
[M+Na-2H]- 413.02637 189.5
[M]+ 392.05115 194.8
[M]- 392.05225 194.8
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

patents stripe