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 176.2
[M+Na]+ 367.99978 185.1
[M-H]- 344.00328 180.1
[M+NH4]+ 363.04438 189.9
[M+K]+ 383.97372 174.8
[M+H-H2O]+ 328.00782 173.8
[M+HCOO]- 390.00876 184.8
[M+CH3COO]- 404.02441 202.1
[M+Na-2H]- 365.98523 176.3
[M]+ 345.01001 181.0
[M]- 345.01111 181.0
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.