CID 5279032

Chembl192669

Structural Information

Molecular Formula
C20H21N3O2S
SMILES
CC1=CC(=CC=C1)C(C2=CC=CC=C2)SCCN3C(=NC=C3[N+](=O)[O-])C
InChI
InChI=1S/C20H21N3O2S/c1-15-7-6-10-18(13-15)20(17-8-4-3-5-9-17)26-12-11-22-16(2)21-14-19(22)23(24)25/h3-10,13-14,20H,11-12H2,1-2H3
InChIKey
MWBMMEFTIOCUIM-UHFFFAOYSA-N
Compound name
2-methyl-1-[2-[(3-methylphenyl)-phenylmethyl]sulfanylethyl]-5-nitroimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

367.13544 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.14272 187.5
[M+Na]+ 390.12466 193.3
[M-H]- 366.12816 194.9
[M+NH4]+ 385.16926 198.3
[M+K]+ 406.09860 183.3
[M+H-H2O]+ 350.13270 182.1
[M+HCOO]- 412.13364 204.3
[M+CH3COO]- 426.14929 210.3
[M+Na-2H]- 388.11011 188.0
[M]+ 367.13489 188.6
[M]- 367.13599 188.6
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.