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]+ 352.16558 184.3
[M+Na]+ 374.14752 188.5
[M-H]- 350.15102 191.1
[M+NH4]+ 369.19212 194.5
[M+K]+ 390.12146 180.0
[M+H-H2O]+ 334.15556 177.8
[M+HCOO]- 396.15650 206.0
[M+CH3COO]- 410.17215 207.7
[M+Na-2H]- 372.13297 188.0
[M]+ 351.15775 184.4
[M]- 351.15885 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.