CID 715815

80403-82-3

Structural Information

Molecular Formula

C₆H₆ClNO₃

SMILES

C1=C(ON=C1Cl)CCC(=O)O

InChI

InChI=1S/C6H6ClNO3/c7-5-3-4(11-8-5)1-2-6(9)10/h3H,1-2H2,(H,9,10)

InChIKey

ZGQBVKLPCMHTEI-UHFFFAOYSA-N

Compound name

3-(3-chloro-1,2-oxazol-5-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 177
Patents: 175.00362 Da
Monoisotopic Mass: 1.1
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]+	176.01090	131.3
[M+Na]+	197.99284	141.0
[M-H]-	173.99634	133.2
[M+NH4]+	193.03744	150.8
[M+K]+	213.96678	139.3
[M+H-H2O]+	158.00088	126.3
[M+HCOO]-	220.00182	149.0
[M+CH3COO]-	234.01747	173.3
[M+Na-2H]-	195.97829	136.7
[M]+	175.00307	135.1
[M]-	175.00417	135.1

Literature stripe

literature stripe

Patent stripe

patents stripe