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]+ 249.036926 146.7
[M+Na]+ 271.018868 155.2
[M-H]- 247.022374 147.5
[M+NH4]+ 266.063473 161.7
[M+K]+ 286.992808 154.9
[M+H-H2O]+ 231.026910 138.8
[M+HCOO]- 293.027851 159.9
[M+CH3COO]- 307.043501 188.8
[M+Na-2H]- 269.004316 153.5
[M]+ 248.02910142 143.6
[M]- 248.03019858 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.