CID 3066582

Brn 5656601

Structural Information

Molecular Formula
C14H15ClN4O5S
SMILES
CC1=NC(=C(N1CC2=CC(=C(C=C2)OC)[N+](=O)[O-])SCCCl)[N+](=O)[O-]
InChI
InChI=1S/C14H15ClN4O5S/c1-9-16-13(19(22)23)14(25-6-5-15)17(9)8-10-3-4-12(24-2)11(7-10)18(20)21/h3-4,7H,5-6,8H2,1-2H3
InChIKey
FIOSSZYLRAQLCI-UHFFFAOYSA-N
Compound name
5-(2-chloroethylsulfanyl)-1-[(4-methoxy-3-nitrophenyl)methyl]-2-methyl-4-nitroimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.04517 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.05245 189.6
[M+Na]+ 409.03439 195.4
[M-H]- 385.03789 194.0
[M+NH4]+ 404.07899 199.4
[M+K]+ 425.00833 182.6
[M+H-H2O]+ 369.04243 190.4
[M+HCOO]- 431.04337 203.3
[M+CH3COO]- 445.05902 205.9
[M+Na-2H]- 407.01984 192.3
[M]+ 386.04462 192.6
[M]- 386.04572 192.6
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.