CID 3087716

5-((2,3-dichloropropyl)thio)-1-methyl-4-nitro-1h-imidazole

Structural Information

Molecular Formula
C7H9Cl2N3O2S
SMILES
CN1C=NC(=C1SCC(CCl)Cl)[N+](=O)[O-]
InChI
InChI=1S/C7H9Cl2N3O2S/c1-11-4-10-6(12(13)14)7(11)15-3-5(9)2-8/h4-5H,2-3H2,1H3
InChIKey
KJRSJNGFKAWTLF-UHFFFAOYSA-N
Compound name
5-(2,3-dichloropropylsulfanyl)-1-methyl-4-nitroimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

268.97925 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.98653 153.8
[M+Na]+ 291.96847 162.2
[M-H]- 267.97197 154.6
[M+NH4]+ 287.01307 170.3
[M+K]+ 307.94241 154.2
[M+H-H2O]+ 251.97651 153.0
[M+HCOO]- 313.97745 162.0
[M+CH3COO]- 327.99310 187.4
[M+Na-2H]- 289.95392 154.9
[M]+ 268.97870 157.3
[M]- 268.97980 157.3
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.