CID 5279031

Chembl370900

Structural Information

Molecular Formula
C19H18FN3O2S
SMILES
CC1=NC=C(N1CCSC(C2=CC=CC=C2)C3=CC=CC=C3F)[N+](=O)[O-]
InChI
InChI=1S/C19H18FN3O2S/c1-14-21-13-18(23(24)25)22(14)11-12-26-19(15-7-3-2-4-8-15)16-9-5-6-10-17(16)20/h2-10,13,19H,11-12H2,1H3
InChIKey
ZDIIEBPKDXMIQO-UHFFFAOYSA-N
Compound name
1-[2-[(2-fluorophenyl)-phenylmethyl]sulfanylethyl]-2-methyl-5-nitroimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

371.11038 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.11766 185.0
[M+Na]+ 394.09960 191.3
[M-H]- 370.10310 191.2
[M+NH4]+ 389.14420 195.6
[M+K]+ 410.07354 181.0
[M+H-H2O]+ 354.10764 178.8
[M+HCOO]- 416.10858 201.1
[M+CH3COO]- 430.12423 210.0
[M+Na-2H]- 392.08505 185.5
[M]+ 371.10983 184.8
[M]- 371.11093 184.8
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.