CID 3087721

Brn 5639845

Structural Information

Molecular Formula
C14H14Cl3N3O2S
SMILES
CC1=NC(=C(N1CC2=CC=C(C=C2)Cl)SCC(CCl)Cl)[N+](=O)[O-]
InChI
InChI=1S/C14H14Cl3N3O2S/c1-9-18-13(20(21)22)14(23-8-12(17)6-15)19(9)7-10-2-4-11(16)5-3-10/h2-5,12H,6-8H2,1H3
InChIKey
DANIFEBKXRZANA-UHFFFAOYSA-N
Compound name
1-[(4-chlorophenyl)methyl]-5-(2,3-dichloropropylsulfanyl)-2-methyl-4-nitroimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

392.98724 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.99452 185.8
[M+Na]+ 415.97646 193.2
[M-H]- 391.97996 188.2
[M+NH4]+ 411.02106 197.4
[M+K]+ 431.95040 183.2
[M+H-H2O]+ 375.98450 183.9
[M+HCOO]- 437.98544 187.7
[M+CH3COO]- 452.00109 210.3
[M+Na-2H]- 413.96191 183.5
[M]+ 392.98669 190.3
[M]- 392.98779 190.3
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.