CID 145875836

1-oxo-6-(trifluoromethyl)-1h-isochromene-3-carboxylic acid

Structural Information

Molecular Formula
C11H5F3O4
SMILES
C1=CC2=C(C=C1C(F)(F)F)C=C(OC2=O)C(=O)O
InChI
InChI=1S/C11H5F3O4/c12-11(13,14)6-1-2-7-5(3-6)4-8(9(15)16)18-10(7)17/h1-4H,(H,15,16)
InChIKey
IGOGYKGGLSPEPC-UHFFFAOYSA-N
Compound name
1-oxo-6-(trifluoromethyl)isochromene-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

258.014 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.02128 146.7
[M+Na]+ 281.00322 157.9
[M-H]- 257.00672 147.9
[M+NH4]+ 276.04782 163.0
[M+K]+ 296.97716 155.6
[M+H-H2O]+ 241.01126 138.8
[M+HCOO]- 303.01220 163.5
[M+CH3COO]- 317.02785 191.4
[M+Na-2H]- 278.98867 153.4
[M]+ 258.01345 145.9
[M]- 258.01455 145.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.