CID 19705410

3-(difluoromethoxy)-4-methoxybenzoic acid

Structural Information

Molecular Formula
C9H8F2O4
SMILES
COC1=C(C=C(C=C1)C(=O)O)OC(F)F
InChI
InChI=1S/C9H8F2O4/c1-14-6-3-2-5(8(12)13)4-7(6)15-9(10)11/h2-4,9H,1H3,(H,12,13)
InChIKey
DDERGTQRHJFPCR-UHFFFAOYSA-N
Compound name
3-(difluoromethoxy)-4-methoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

218.03906 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.04634 139.9
[M+Na]+ 241.02828 148.4
[M-H]- 217.03178 140.1
[M+NH4]+ 236.07288 157.7
[M+K]+ 257.00222 147.2
[M+H-H2O]+ 201.03632 132.5
[M+HCOO]- 263.03726 159.9
[M+CH3COO]- 277.05291 185.5
[M+Na-2H]- 239.01373 142.6
[M]+ 218.03851 140.2
[M]- 218.03961 140.2
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