CID 5279047

Chembl188520

Structural Information

Molecular Formula
C19H19N3O3
SMILES
CC1=NC(=CN1CCOC(C2=CC=CC=C2)C3=CC=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C19H19N3O3/c1-15-20-18(22(23)24)14-21(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
YZZMGVVPOWMLFM-UHFFFAOYSA-N
Compound name
1-(2-benzhydryloxyethyl)-2-methyl-4-nitroimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

337.14264 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.14992 179.6
[M+Na]+ 360.13186 184.3
[M-H]- 336.13536 186.7
[M+NH4]+ 355.17646 190.4
[M+K]+ 376.10580 176.0
[M+H-H2O]+ 320.13990 173.3
[M+HCOO]- 382.14084 201.7
[M+CH3COO]- 396.15649 204.7
[M+Na-2H]- 358.11731 183.8
[M]+ 337.14209 179.4
[M]- 337.14319 179.4
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.