CID 5279026

Chembl363397

Structural Information

Molecular Formula
C17H16ClN3O3S
SMILES
CC1=NC=C(N1CCOC(C2=CC=CC=C2)C3=CC=C(S3)Cl)[N+](=O)[O-]
InChI
InChI=1S/C17H16ClN3O3S/c1-12-19-11-16(21(22)23)20(12)9-10-24-17(13-5-3-2-4-6-13)14-7-8-15(18)25-14/h2-8,11,17H,9-10H2,1H3
InChIKey
PSACVIHUZZPVQL-UHFFFAOYSA-N
Compound name
1-[2-[(5-chlorothiophen-2-yl)-phenylmethoxy]ethyl]-2-methyl-5-nitroimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

377.0601 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.06738 188.0
[M+Na]+ 400.04932 196.1
[M-H]- 376.05282 196.6
[M+NH4]+ 395.09392 201.2
[M+K]+ 416.02326 186.7
[M+H-H2O]+ 360.05736 184.3
[M+HCOO]- 422.05830 203.5
[M+CH3COO]- 436.07395 206.9
[M+Na-2H]- 398.03477 187.8
[M]+ 377.05955 193.8
[M]- 377.06065 193.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.