CID 3068274

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

Structural Information

Molecular Formula
C17H15Cl2N3OS
SMILES
C1=CC(=C(C=C1Cl)Cl)C(CN2C=CN=C2)(CSC3=CC=NC=C3)O
InChI
InChI=1S/C17H15Cl2N3OS/c18-13-1-2-15(16(19)9-13)17(23,10-22-8-7-21-12-22)11-24-14-3-5-20-6-4-14/h1-9,12,23H,10-11H2
InChIKey
DJHHRFUMXLSOGN-UHFFFAOYSA-N
Compound name
2-(2,4-dichlorophenyl)-1-imidazol-1-yl-3-pyridin-4-ylsulfanylpropan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

379.03128 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.03856 184.0
[M+Na]+ 402.02050 193.6
[M-H]- 378.02400 188.4
[M+NH4]+ 397.06510 194.9
[M+K]+ 417.99444 185.5
[M+H-H2O]+ 362.02854 175.2
[M+HCOO]- 424.02948 188.0
[M+CH3COO]- 438.04513 193.2
[M+Na-2H]- 400.00595 184.8
[M]+ 379.03073 188.8
[M]- 379.03183 188.8
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

No patent data available for this compound.