CID 3068269

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

Structural Information

Molecular Formula
C19H18Cl2N2OS
SMILES
CC1=CC(=CC=C1)SCC(CN2C=CN=C2)(C3=C(C=C(C=C3)Cl)Cl)O
InChI
InChI=1S/C19H18Cl2N2OS/c1-14-3-2-4-16(9-14)25-12-19(24,11-23-8-7-22-13-23)17-6-5-15(20)10-18(17)21/h2-10,13,24H,11-12H2,1H3
InChIKey
MGOXLQKPIAIZPS-UHFFFAOYSA-N
Compound name
2-(2,4-dichlorophenyl)-1-imidazol-1-yl-3-(3-methylphenyl)sulfanylpropan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

392.0517 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.05898 189.9
[M+Na]+ 415.04092 199.6
[M-H]- 391.04442 195.7
[M+NH4]+ 410.08552 202.0
[M+K]+ 431.01486 191.1
[M+H-H2O]+ 375.04896 182.0
[M+HCOO]- 437.04990 194.7
[M+CH3COO]- 451.06555 199.3
[M+Na-2H]- 413.02637 189.2
[M]+ 392.05115 195.6
[M]- 392.05225 195.6
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