CID 105539874

Gsk180

Structural Information

Molecular Formula

C₁₀H₇Cl₂NO₄

SMILES

C1=C2C(=CC(=C1Cl)Cl)OC(=O)N2CCC(=O)O

InChI

InChI=1S/C10H7Cl2NO4/c11-5-3-7-8(4-6(5)12)17-10(16)13(7)2-1-9(14)15/h3-4H,1-2H2,(H,14,15)

InChIKey

MIGAKMWKMLYGJX-UHFFFAOYSA-N

Compound name

3-(5,6-dichloro-2-oxo-1,3-benzoxazol-3-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 25
Patents: 274.97522 Da
Monoisotopic Mass: 2.1
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]+	275.98250	151.0
[M+Na]+	297.96444	165.8
[M+NH4]+	293.00904	158.1
[M+K]+	313.93838	161.7
[M-H]-	273.96794	152.1
[M+Na-2H]-	295.94989	155.2
[M]+	274.97467	153.9
[M]-	274.97577	153.9

Literature stripe

literature stripe

Patent stripe

patents stripe