CID 39962

Brn 1085062

Structural Information

Molecular Formula

C₁₆H₁₂ClNO₃

SMILES

CC(C1=CC2=C(C=C1)N=C(O2)C3=CC=CC=C3Cl)C(=O)O

InChI

InChI=1S/C16H12ClNO3/c1-9(16(19)20)10-6-7-13-14(8-10)21-15(18-13)11-4-2-3-5-12(11)17/h2-9H,1H3,(H,19,20)

InChIKey

JGOLVGGDNSGQMM-UHFFFAOYSA-N

Compound name

2-[2-(2-chlorophenyl)-1,3-benzoxazol-6-yl]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 11
Patents: 301.05057 Da
Monoisotopic Mass: 4.1
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]+	302.057846	165.5
[M+Na]+	324.039788	176.3
[M-H]-	300.043294	172.2
[M+NH4]+	319.084393	181.1
[M+K]+	340.013728	171.7
[M+H-H2O]+	284.047830	158.9
[M+HCOO]-	346.048771	181.7
[M+CH3COO]-	360.064421	178.1
[M+Na-2H]-	322.025236	169.1
[M]+	301.05002142	171.4
[M]-	301.05111858	171.4

Literature stripe

literature stripe

Patent stripe

patents stripe