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 163.6
[M+Na]+ 308.10055 168.9
[M-H]- 284.10405 168.4
[M+NH4]+ 303.14515 174.7
[M+K]+ 324.07449 161.9
[M+H-H2O]+ 268.10859 157.8
[M+HCOO]- 330.10953 182.0
[M+CH3COO]- 344.12518 194.9
[M+Na-2H]- 306.08600 172.9
[M]+ 285.11078 161.1
[M]- 285.11188 161.1
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.