CID 5279029

Chembl191155

Structural Information

Molecular Formula
C19H19N3O2S
SMILES
CC1=NC=C(N1CCSC(C2=CC=CC=C2)C3=CC=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C19H19N3O2S/c1-15-20-14-18(22(23)24)21(15)12-13-25-19(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,14,19H,12-13H2,1H3
InChIKey
VMWDSEAJSUHMKI-UHFFFAOYSA-N
Compound name
1-(2-benzhydrylsulfanylethyl)-2-methyl-5-nitroimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

353.1198 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.12708 182.8
[M+Na]+ 376.10902 188.2
[M-H]- 352.11252 190.0
[M+NH4]+ 371.15362 193.9
[M+K]+ 392.08296 178.4
[M+H-H2O]+ 336.11706 177.3
[M+HCOO]- 398.11800 200.0
[M+CH3COO]- 412.13365 206.3
[M+Na-2H]- 374.09447 184.5
[M]+ 353.11925 183.2
[M]- 353.12035 183.2
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.