CID 492028

Chembl412433

Structural Information

Molecular Formula
C20H21N3O3
SMILES
CC1=NC=C(N1CCCOC(C2=CC=CC=C2)C3=CC=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C20H21N3O3/c1-16-21-15-19(23(24)25)22(16)13-8-14-26-20(17-9-4-2-5-10-17)18-11-6-3-7-12-18/h2-7,9-12,15,20H,8,13-14H2,1H3
InChIKey
ROBWCVHNVOMQMS-UHFFFAOYSA-N
Compound name
1-(3-benzhydryloxypropyl)-2-methyl-5-nitroimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

351.1583 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.165576 184.3
[M+Na]+ 374.147518 188.5
[M-H]- 350.151024 191.1
[M+NH4]+ 369.192123 194.5
[M+K]+ 390.121458 180.0
[M+H-H2O]+ 334.155560 177.8
[M+HCOO]- 396.156501 206.0
[M+CH3COO]- 410.172151 207.7
[M+Na-2H]- 372.132966 188.0
[M]+ 351.15775142 184.4
[M]- 351.15884858 184.4
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.