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

3
Annotation Hits: 23
References: 292
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]+	239.066256	146.8
[M+Na]+	261.048198	153.4
[M-H]-	237.051704	150.4
[M+NH4]+	256.092803	161.7
[M+K]+	277.022138	149.0
[M+H-H2O]+	221.056240	143.9
[M+HCOO]-	283.057181	167.7
[M+CH3COO]-	297.072831	184.3
[M+Na-2H]-	259.033646	156.8
[M]+	238.05843142	147.2
[M]-	238.05952858	147.2

Literature stripe

literature stripe

Patent stripe

patents stripe