CID 121985

Sinitrodil

Structural Information

Molecular Formula

C₁₀H₁₀N₂O₅

SMILES

C1N(C(=O)C2=CC=CC=C2O1)CCO[N+](=O)[O-]

InChI

InChI=1S/C10H10N2O5/c13-10-8-3-1-2-4-9(8)16-7-11(10)5-6-17-12(14)15/h1-4H,5-7H2

InChIKey

POVFCWQCRHXYAB-UHFFFAOYSA-N

Compound name

2-(4-oxo-2H-1,3-benzoxazin-3-yl)ethyl nitrate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 23
References: 291
Patents: 238.05898 Da
Monoisotopic Mass: 1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	239.06626	146.8
[M+Na]+	261.04820	159.7
[M+NH4]+	256.09280	153.9
[M+K]+	277.02214	157.2
[M-H]-	237.05170	150.2
[M+Na-2H]-	259.03365	151.0
[M]+	238.05843	149.3
[M]-	238.05953	149.3

Literature stripe

literature stripe

Patent stripe

patents stripe