CID 58854336

Methyl 5-amino-2-(difluoromethoxy)benzoate

Structural Information

Molecular Formula
C9H9F2NO3
SMILES
COC(=O)C1=C(C=CC(=C1)N)OC(F)F
InChI
InChI=1S/C9H9F2NO3/c1-14-8(13)6-4-5(12)2-3-7(6)15-9(10)11/h2-4,9H,12H2,1H3
InChIKey
AWOSXPXMIVSGDT-UHFFFAOYSA-N
Compound name
methyl 5-amino-2-(difluoromethoxy)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

217.05505 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.06233 142.0
[M+Na]+ 240.04427 150.1
[M-H]- 216.04777 143.0
[M+NH4]+ 235.08887 160.0
[M+K]+ 256.01821 148.9
[M+H-H2O]+ 200.05231 134.1
[M+HCOO]- 262.05325 163.7
[M+CH3COO]- 276.06890 189.6
[M+Na-2H]- 238.02972 144.3
[M]+ 217.05450 140.8
[M]- 217.05560 140.8
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