CID 2782457

Methyl 4-amino-2,3,5,6-tetrafluorobenzoate

Structural Information

Molecular Formula
C8H5F4NO2
SMILES
COC(=O)C1=C(C(=C(C(=C1F)F)N)F)F
InChI
InChI=1S/C8H5F4NO2/c1-15-8(14)2-3(9)5(11)7(13)6(12)4(2)10/h13H2,1H3
InChIKey
QHJAHQQDVVZPLK-UHFFFAOYSA-N
Compound name
methyl 4-amino-2,3,5,6-tetrafluorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

61
Patents

223.02563 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.03291 138.3
[M+Na]+ 246.01485 150.1
[M-H]- 222.01835 137.8
[M+NH4]+ 241.05945 157.0
[M+K]+ 261.98879 147.3
[M+H-H2O]+ 206.02289 129.6
[M+HCOO]- 268.02383 158.8
[M+CH3COO]- 282.03948 193.0
[M+Na-2H]- 244.00030 139.1
[M]+ 223.02508 134.7
[M]- 223.02618 134.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe