CID 7130934

869464-86-8

Structural Information

Molecular Formula

C₁₀H₈N₂O₆

SMILES

C1C(=O)N(C2=C(O1)C=CC(=C2)[N+](=O)[O-])CC(=O)O

InChI

InChI=1S/C10H8N2O6/c13-9-5-18-8-2-1-6(12(16)17)3-7(8)11(9)4-10(14)15/h1-3H,4-5H2,(H,14,15)

InChIKey

BKZJXMCGQRZVLP-UHFFFAOYSA-N

Compound name

2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 252.03824 Da
Monoisotopic Mass: 0.5
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]+	253.045516	147.8
[M+Na]+	275.027458	154.7
[M-H]-	251.030964	150.5
[M+NH4]+	270.072063	161.4
[M+K]+	291.001398	149.9
[M+H-H2O]+	235.035500	145.4
[M+HCOO]-	297.036441	166.5
[M+CH3COO]-	311.052091	185.0
[M+Na-2H]-	273.012906	155.9
[M]+	252.03769142	146.8
[M]-	252.03878858	146.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe