CID 2757392

351003-03-7

Structural Information

Molecular Formula

C₁₁H₁₀ClNO₄

SMILES

C1C(=O)N(C2=C(O1)C=CC(=C2)Cl)CCC(=O)O

InChI

InChI=1S/C11H10ClNO4/c12-7-1-2-9-8(5-7)13(4-3-11(15)16)10(14)6-17-9/h1-2,5H,3-4,6H2,(H,15,16)

InChIKey

REQQIWCFXWGLDY-UHFFFAOYSA-N

Compound name

3-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 20
Patents: 255.02983 Da
Monoisotopic Mass: 1.2
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]+	256.03711	150.8
[M+Na]+	278.01905	163.9
[M+NH4]+	273.06365	158.0
[M+K]+	293.99299	158.6
[M-H]-	254.02255	152.4
[M+Na-2H]-	276.00450	154.4
[M]+	255.02928	153.3
[M]-	255.03038	153.3

Literature stripe

literature stripe

Patent stripe

patents stripe