CID 5279036

Chembl189726

Structural Information

Molecular Formula
C13H15N3O2S
SMILES
CC1=NC=C(N1CCSCC2=CC=CC=C2)[N+](=O)[O-]
InChI
InChI=1S/C13H15N3O2S/c1-11-14-9-13(16(17)18)15(11)7-8-19-10-12-5-3-2-4-6-12/h2-6,9H,7-8,10H2,1H3
InChIKey
RYQZUKJDWITPIL-UHFFFAOYSA-N
Compound name
1-(2-benzylsulfanylethyl)-2-methyl-5-nitroimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

277.0885 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.09578 161.9
[M+Na]+ 300.07772 169.4
[M-H]- 276.08122 166.6
[M+NH4]+ 295.12232 177.0
[M+K]+ 316.05166 161.0
[M+H-H2O]+ 260.08576 158.1
[M+HCOO]- 322.08670 180.8
[M+CH3COO]- 336.10235 191.8
[M+Na-2H]- 298.06317 165.1
[M]+ 277.08795 163.5
[M]- 277.08905 163.5
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.