CID 16228099

2-amino-4-(difluoromethoxy)-5-methoxybenzoic acid

Structural Information

Molecular Formula
C9H9F2NO4
SMILES
COC1=C(C=C(C(=C1)C(=O)O)N)OC(F)F
InChI
InChI=1S/C9H9F2NO4/c1-15-6-2-4(8(13)14)5(12)3-7(6)16-9(10)11/h2-3,9H,12H2,1H3,(H,13,14)
InChIKey
KHUKTMIHJHVLSI-UHFFFAOYSA-N
Compound name
2-amino-4-(difluoromethoxy)-5-methoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

233.04996 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.057236 144.4
[M+Na]+ 256.039178 152.9
[M-H]- 232.042684 144.3
[M+NH4]+ 251.083783 161.3
[M+K]+ 272.013118 151.4
[M+H-H2O]+ 216.047220 136.7
[M+HCOO]- 278.048161 164.8
[M+CH3COO]- 292.063811 191.3
[M+Na-2H]- 254.024626 145.6
[M]+ 233.04941142 143.3
[M]- 233.05050858 143.3
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