CID 474071

178980-35-3

Structural Information

Molecular Formula
C21H23Cl2N3OS
SMILES
CC(C)C1=C(N(C(=N1)CCO)CC2=CC(=CC=C2)N)SC3=CC(=CC(=C3)Cl)Cl
InChI
InChI=1S/C21H23Cl2N3OS/c1-13(2)20-21(28-18-10-15(22)9-16(23)11-18)26(19(25-20)6-7-27)12-14-4-3-5-17(24)8-14/h3-5,8-11,13,27H,6-7,12,24H2,1-2H3
InChIKey
LUCCKDDLQLVLDM-UHFFFAOYSA-N
Compound name
2-[1-[(3-aminophenyl)methyl]-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

435.0939 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.10118 200.9
[M+Na]+ 458.08312 210.5
[M-H]- 434.08662 206.5
[M+NH4]+ 453.12772 211.2
[M+K]+ 474.05706 201.2
[M+H-H2O]+ 418.09116 193.1
[M+HCOO]- 480.09210 205.8
[M+CH3COO]- 494.10775 209.4
[M+Na-2H]- 456.06857 195.3
[M]+ 435.09335 207.0
[M]- 435.09445 207.0
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.