CID 688587

141573-62-8

Structural Information

Molecular Formula

C₁₂H₇F₃O₄

SMILES

CC(=O)OC1=CC2=C(C=C1)C(=CC(=O)O2)C(F)(F)F

InChI

InChI=1S/C12H7F3O4/c1-6(16)18-7-2-3-8-9(12(13,14)15)5-11(17)19-10(8)4-7/h2-5H,1H3

InChIKey

JOHYKNHCOXRLMX-UHFFFAOYSA-N

Compound name

[2-oxo-4-(trifluoromethyl)chromen-7-yl] acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 17
Patents: 272.02963 Da
Monoisotopic Mass: 2.5
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]+	273.03691	151.3
[M+Na]+	295.01885	162.6
[M-H]-	271.02235	153.7
[M+NH4]+	290.06345	167.9
[M+K]+	310.99279	160.9
[M+H-H2O]+	255.02689	142.9
[M+HCOO]-	317.02783	169.3
[M+CH3COO]-	331.04348	196.1
[M+Na-2H]-	293.00430	157.9
[M]+	272.02908	152.6
[M]-	272.03018	152.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe