CID 46311646

5-(difluoromethoxy)-2-fluorobenzoic acid

Structural Information

Molecular Formula
C8H5F3O3
SMILES
C1=CC(=C(C=C1OC(F)F)C(=O)O)F
InChI
InChI=1S/C8H5F3O3/c9-6-2-1-4(14-8(10)11)3-5(6)7(12)13/h1-3,8H,(H,12,13)
InChIKey
OEBLBSRRDVNQSM-UHFFFAOYSA-N
Compound name
5-(difluoromethoxy)-2-fluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

206.01907 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.02635 135.0
[M+Na]+ 229.00829 144.0
[M-H]- 205.01179 134.0
[M+NH4]+ 224.05289 153.3
[M+K]+ 244.98223 142.1
[M+H-H2O]+ 189.01633 127.1
[M+HCOO]- 251.01727 154.1
[M+CH3COO]- 265.03292 183.2
[M+Na-2H]- 226.99374 137.6
[M]+ 206.01852 132.3
[M]- 206.01962 132.3
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

patents stripe