CID 15562921

59899-91-1

Structural Information

Molecular Formula

C₉H₆ClNO₃

SMILES

C1=CC2=C(C=C1Cl)C(=NO2)CC(=O)O

InChI

InChI=1S/C9H6ClNO3/c10-5-1-2-8-6(3-5)7(11-14-8)4-9(12)13/h1-3H,4H2,(H,12,13)

InChIKey

SOEYFTOJPIHAOD-UHFFFAOYSA-N

Compound name

2-(5-chloro-1,2-benzoxazol-3-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 211.00362 Da
Monoisotopic Mass: 1.8
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]+	212.01090	138.2
[M+Na]+	233.99284	152.6
[M+NH4]+	229.03744	146.4
[M+K]+	249.96678	148.7
[M-H]-	209.99634	140.2
[M+Na-2H]-	231.97829	143.8
[M]+	211.00307	141.1
[M]-	211.00417	141.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe