CID 3043970

Brn 1010538

Structural Information

Molecular Formula

C₁₆H₁₂ClNO₃

SMILES

CC(C1=CC2=C(C=C1)C(=NO2)C3=CC=C(C=C3)Cl)C(=O)O

InChI

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

InChIKey

KBTDLGWUSSDZSN-UHFFFAOYSA-N

Compound name

2-[3-(4-chlorophenyl)-1,2-benzoxazol-6-yl]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 301.05057 Da
Monoisotopic Mass: 4.0
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]+	302.05785	164.8
[M+Na]+	324.03979	180.7
[M+NH4]+	319.08439	172.9
[M+K]+	340.01373	175.7
[M-H]-	300.04329	169.3
[M+Na-2H]-	322.02524	172.0
[M]+	301.05002	168.7
[M]-	301.05112	168.7

Literature stripe

literature stripe

Patent stripe

patents stripe