CID 131467860

Methyl 4-amino-5-fluoro-2-(trifluoromethyl)benzoate

Structural Information

Molecular Formula
C9H7F4NO2
SMILES
COC(=O)C1=CC(=C(C=C1C(F)(F)F)N)F
InChI
InChI=1S/C9H7F4NO2/c1-16-8(15)4-2-6(10)7(14)3-5(4)9(11,12)13/h2-3H,14H2,1H3
InChIKey
DARVEGILBUXZAE-UHFFFAOYSA-N
Compound name
methyl 4-amino-5-fluoro-2-(trifluoromethyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

237.04129 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.04857 144.0
[M+Na]+ 260.03051 154.0
[M-H]- 236.03401 142.9
[M+NH4]+ 255.07511 161.7
[M+K]+ 276.00445 151.4
[M+H-H2O]+ 220.03855 135.2
[M+HCOO]- 282.03949 162.7
[M+CH3COO]- 296.05514 193.2
[M+Na-2H]- 258.01596 146.4
[M]+ 237.04074 139.3
[M]- 237.04184 139.3
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

No patent data available for this compound.