CID 30453

7-nitro-3-(2-(4-pyridyl)ethyl)-3,4-dihydro-1h-2,3-benzoxazine hydrochloride

Structural Information

Molecular Formula
C15H15N3O3
SMILES
C1C2=C(CON1CCC3=CC=NC=C3)C=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C15H15N3O3/c19-18(20)15-2-1-13-10-17(21-11-14(13)9-15)8-5-12-3-6-16-7-4-12/h1-4,6-7,9H,5,8,10-11H2
InChIKey
LTQVJHPUCHFZNN-UHFFFAOYSA-N
Compound name
7-nitro-3-(2-pyridin-4-ylethyl)-1,4-dihydro-2,3-benzoxazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

285.11133 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.11861 162.5
[M+Na]+ 308.10055 178.0
[M+NH4]+ 303.14515 170.5
[M+K]+ 324.07449 173.1
[M-H]- 284.10405 169.0
[M+Na-2H]- 306.08600 170.1
[M]+ 285.11078 166.5
[M]- 285.11188 166.5
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.