CID 604773

2,6-difluoro-3-methoxybenzoic acid

Structural Information

Molecular Formula
C8H6F2O3
SMILES
COC1=C(C(=C(C=C1)F)C(=O)O)F
InChI
InChI=1S/C8H6F2O3/c1-13-5-3-2-4(9)6(7(5)10)8(11)12/h2-3H,1H3,(H,11,12)
InChIKey
YYZBRPSJLASNKL-UHFFFAOYSA-N
Compound name
2,6-difluoro-3-methoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

57
Patents

188.0285 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.035776 131.4
[M+Na]+ 211.017718 141.7
[M-H]- 187.021224 132.2
[M+NH4]+ 206.062323 151.0
[M+K]+ 226.991658 139.8
[M+H-H2O]+ 171.025760 124.7
[M+HCOO]- 233.026701 152.6
[M+CH3COO]- 247.042351 180.7
[M+Na-2H]- 209.003166 135.3
[M]+ 188.02795142 131.0
[M]- 188.02904858 131.0
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