CID 474098

178980-58-0

Structural Information

Molecular Formula
C21H23Cl2N3OS
SMILES
CC(C)C1=C(N(C(=N1)CCCO)CC2=CC=NC=C2)SC3=CC(=CC(=C3)Cl)Cl
InChI
InChI=1S/C21H23Cl2N3OS/c1-14(2)20-21(28-18-11-16(22)10-17(23)12-18)26(19(25-20)4-3-9-27)13-15-5-7-24-8-6-15/h5-8,10-12,14,27H,3-4,9,13H2,1-2H3
InChIKey
VRNVUQQLMIVBJR-UHFFFAOYSA-N
Compound name
3-[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]propan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

435.0939 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.10118 199.0
[M+Na]+ 458.08312 208.6
[M-H]- 434.08662 203.5
[M+NH4]+ 453.12772 208.3
[M+K]+ 474.05706 199.7
[M+H-H2O]+ 418.09116 190.1
[M+HCOO]- 480.09210 202.2
[M+CH3COO]- 494.10775 207.3
[M+Na-2H]- 456.06857 194.2
[M]+ 435.09335 206.4
[M]- 435.09445 206.4
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.