CID 9883880

Ocarocoxib

Structural Information

Molecular Formula

C₁₂H₆F₆O₄

SMILES

C1=CC2=C(C=C1OC(F)(F)F)C=C(C(O2)C(F)(F)F)C(=O)O

InChI

InChI=1S/C12H6F6O4/c13-11(14,15)9-7(10(19)20)4-5-3-6(22-12(16,17)18)1-2-8(5)21-9/h1-4,9H,(H,19,20)

InChIKey

CSOISVJKLBMNCK-UHFFFAOYSA-N

Compound name

6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 409
Patents: 328.01703 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]+	329.024306	163.5
[M+Na]+	351.006248	173.5
[M-H]-	327.009754	160.2
[M+NH4]+	346.050853	176.6
[M+K]+	366.980188	170.9
[M+H-H2O]+	311.014290	153.0
[M+HCOO]-	373.015231	173.4
[M+CH3COO]-	387.030881	203.9
[M+Na-2H]-	348.991696	167.8
[M]+	328.01648142	157.7
[M]-	328.01757858	157.7

Literature stripe

literature stripe

Patent stripe

patents stripe