CID 135552047

5568-86-5

Structural Information

Molecular Formula

C₁₂H₁₁NO₆

SMILES

CCOC(=O)CC1=NC2=C(C(=C(C=C2)O)O)OC1=O

InChI

InChI=1S/C12H11NO6/c1-2-18-9(15)5-7-12(17)19-11-6(13-7)3-4-8(14)10(11)16/h3-4,14,16H,2,5H2,1H3

InChIKey

BEICTMDSUWFXJO-UHFFFAOYSA-N

Compound name

ethyl 2-(7,8-dihydroxy-2-oxo-1,4-benzoxazin-3-yl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 265.05862 Da
Monoisotopic Mass: 0.9
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]+	266.065896	153.4
[M+Na]+	288.047838	163.6
[M-H]-	264.051344	155.7
[M+NH4]+	283.092443	167.5
[M+K]+	304.021778	162.3
[M+H-H2O]+	248.055880	146.5
[M+HCOO]-	310.056821	172.1
[M+CH3COO]-	324.072471	192.0
[M+Na-2H]-	286.033286	159.4
[M]+	265.05807142	158.8
[M]-	265.05916858	158.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe