CID 5279028

Chembl193003

Structural Information

Molecular Formula
C18H18N4O3
SMILES
CC1=NC=C(N1CCOC(C2=CC=CC=C2)C3=CN=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C18H18N4O3/c1-14-20-13-17(22(23)24)21(14)10-11-25-18(15-6-3-2-4-7-15)16-8-5-9-19-12-16/h2-9,12-13,18H,10-11H2,1H3
InChIKey
NUOPQHQNFPVCFH-UHFFFAOYSA-N
Compound name
3-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy-phenylmethyl]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

338.13788 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.14516 178.2
[M+Na]+ 361.12710 183.2
[M-H]- 337.13060 184.1
[M+NH4]+ 356.17170 187.6
[M+K]+ 377.10104 174.9
[M+H-H2O]+ 321.13514 171.2
[M+HCOO]- 383.13608 199.3
[M+CH3COO]- 397.15173 204.5
[M+Na-2H]- 359.11255 183.3
[M]+ 338.13733 178.0
[M]- 338.13843 178.0
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.