CID 28973382

4-(difluoromethoxy)-3,5-dimethylbenzoic acid

Structural Information

Molecular Formula
C10H10F2O3
SMILES
CC1=CC(=CC(=C1OC(F)F)C)C(=O)O
InChI
InChI=1S/C10H10F2O3/c1-5-3-7(9(13)14)4-6(2)8(5)15-10(11)12/h3-4,10H,1-2H3,(H,13,14)
InChIKey
DDQQDZZCUFMCQV-UHFFFAOYSA-N
Compound name
4-(difluoromethoxy)-3,5-dimethylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

216.0598 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.067076 140.8
[M+Na]+ 239.049018 149.9
[M-H]- 215.052524 141.3
[M+NH4]+ 234.093623 159.2
[M+K]+ 255.022958 148.1
[M+H-H2O]+ 199.057060 133.8
[M+HCOO]- 261.058001 160.3
[M+CH3COO]- 275.073651 187.7
[M+Na-2H]- 237.034466 142.4
[M]+ 216.05925142 140.5
[M]- 216.06034858 140.5
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.