CID 42807

Flamprop

Structural Information

Molecular Formula

C₁₆H₁₃ClFNO₃

SMILES

CC(C(=O)O)N(C1=CC(=C(C=C1)F)Cl)C(=O)C2=CC=CC=C2

InChI

InChI=1S/C16H13ClFNO3/c1-10(16(21)22)19(12-7-8-14(18)13(17)9-12)15(20)11-5-3-2-4-6-11/h2-10H,1H3,(H,21,22)

InChIKey

YQVMVCCFZCMYQB-UHFFFAOYSA-N

Compound name

2-(N-benzoyl-3-chloro-4-fluoroanilino)propanoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 7
References: 14630
Patents: 321.0568 Da
Monoisotopic Mass: 2.9
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]+	322.06408	168.3
[M+Na]+	344.04602	175.3
[M-H]-	320.04952	173.9
[M+NH4]+	339.09062	182.7
[M+K]+	360.01996	171.3
[M+H-H2O]+	304.05406	160.7
[M+HCOO]-	366.05500	184.7
[M+CH3COO]-	380.07065	209.0
[M+Na-2H]-	342.03147	168.7
[M]+	321.05625	170.0
[M]-	321.05735	170.0

Literature stripe

literature stripe

Patent stripe

patents stripe