CID 3070685

Brn 4535060

Structural Information

Molecular Formula

C₁₇H₁₄ClNO₃

SMILES

CC(C1=CC2=C(C=C1)OCC(=N2)C3=CC=C(C=C3)Cl)C(=O)O

InChI

InChI=1S/C17H14ClNO3/c1-10(17(20)21)12-4-7-16-14(8-12)19-15(9-22-16)11-2-5-13(18)6-3-11/h2-8,10H,9H2,1H3,(H,20,21)

InChIKey

MRXDRXCPUCFREZ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 315.06622 Da
Monoisotopic Mass: 3.8
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]+	316.073496	169.5
[M+Na]+	338.055438	177.8
[M-H]-	314.058944	175.0
[M+NH4]+	333.100043	182.3
[M+K]+	354.029378	173.4
[M+H-H2O]+	298.063480	161.7
[M+HCOO]-	360.064421	181.6
[M+CH3COO]-	374.080071	180.3
[M+Na-2H]-	336.040886	173.5
[M]+	315.06567142	172.1
[M]-	315.06676858	172.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.