CID 478191

Schembl6160517

Structural Information

Molecular Formula
C23H21Cl4N3O3S
SMILES
CCN1C(=NC(=C1SC2=CC(=CC(=C2)Cl)Cl)C(C)C)COC(=O)NC(=O)C3=CC(=CC(=C3)Cl)Cl
InChI
InChI=1S/C23H21Cl4N3O3S/c1-4-30-19(11-33-23(32)29-21(31)13-5-14(24)7-15(25)6-13)28-20(12(2)3)22(30)34-18-9-16(26)8-17(27)10-18/h5-10,12H,4,11H2,1-3H3,(H,29,31,32)
InChIKey
UZLPZNTXGMLAQH-UHFFFAOYSA-N
Compound name
[5-(3,5-dichlorophenyl)sulfanyl-1-ethyl-4-propan-2-ylimidazol-2-yl]methyl N-(3,5-dichlorobenzoyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

559.0058 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 560.01308 219.2
[M+Na]+ 581.99502 227.4
[M-H]- 557.99852 224.3
[M+NH4]+ 577.03962 225.6
[M+K]+ 597.96896 221.0
[M+H-H2O]+ 542.00306 212.4
[M+HCOO]- 604.00400 214.1
[M+CH3COO]- 618.01965 245.8
[M+Na-2H]- 579.98047 210.7
[M]+ 559.00525 228.5
[M]- 559.00635 228.5
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.