CID 84018666

8-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid

Structural Information

Molecular Formula
C10H7F3O4
SMILES
C1COC2=C(C=C(C=C2O1)C(=O)O)C(F)(F)F
InChI
InChI=1S/C10H7F3O4/c11-10(12,13)6-3-5(9(14)15)4-7-8(6)17-2-1-16-7/h3-4H,1-2H2,(H,14,15)
InChIKey
KYAMVANYZIBBPE-UHFFFAOYSA-N
Compound name
5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

248.02965 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.03693 146.7
[M+Na]+ 271.01887 155.2
[M-H]- 247.02237 147.5
[M+NH4]+ 266.06347 161.7
[M+K]+ 286.99281 154.9
[M+H-H2O]+ 231.02691 138.8
[M+HCOO]- 293.02785 159.9
[M+CH3COO]- 307.04350 188.8
[M+Na-2H]- 269.00432 153.5
[M]+ 248.02910 143.6
[M]- 248.03020 143.6
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.