CID 3066581

Brn 5624472

Structural Information

Molecular Formula
C13H13Cl2N3O2S
SMILES
CC1=NC(=C(N1CC2=CC=C(C=C2)Cl)SCCCl)[N+](=O)[O-]
InChI
InChI=1S/C13H13Cl2N3O2S/c1-9-16-12(18(19)20)13(21-7-6-14)17(9)8-10-2-4-11(15)5-3-10/h2-5H,6-8H2,1H3
InChIKey
IVLHLQDNAPOVDT-UHFFFAOYSA-N
Compound name
5-(2-chloroethylsulfanyl)-1-[(4-chlorophenyl)methyl]-2-methyl-4-nitroimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

345.01056 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.01784 174.1
[M+Na]+ 367.99978 189.1
[M+NH4]+ 363.04438 182.1
[M+K]+ 383.97372 182.9
[M-H]- 344.00328 178.0
[M+Na-2H]- 365.98523 180.1
[M]+ 345.01001 178.3
[M]- 345.01111 178.3
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.