CID 5279035

Chembl189621

Structural Information

Molecular Formula
C19H19N3O4S
SMILES
CC1=NC=C(N1CCS(=O)(=O)C(C2=CC=CC=C2)C3=CC=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C19H19N3O4S/c1-15-20-14-18(22(23)24)21(15)12-13-27(25,26)19(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,14,19H,12-13H2,1H3
InChIKey
VSNSAYUDIUWDEZ-UHFFFAOYSA-N
Compound name
1-(2-benzhydrylsulfonylethyl)-2-methyl-5-nitroimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

385.10962 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.11690 189.9
[M+Na]+ 408.09884 195.4
[M-H]- 384.10234 197.5
[M+NH4]+ 403.14344 199.4
[M+K]+ 424.07278 186.3
[M+H-H2O]+ 368.10688 184.8
[M+HCOO]- 430.10782 206.1
[M+CH3COO]- 444.12347 208.9
[M+Na-2H]- 406.08429 193.5
[M]+ 385.10907 190.9
[M]- 385.11017 190.9
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.