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]+ 238.048566 144.0
[M+Na]+ 260.030508 154.0
[M-H]- 236.034014 142.9
[M+NH4]+ 255.075113 161.7
[M+K]+ 276.004448 151.4
[M+H-H2O]+ 220.038550 135.2
[M+HCOO]- 282.039491 162.7
[M+CH3COO]- 296.055141 193.2
[M+Na-2H]- 258.015956 146.4
[M]+ 237.04074142 139.3
[M]- 237.04183858 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.