CID 22110105

Methyl 5-amino-2,4-difluorobenzoate

Structural Information

Molecular Formula
C8H7F2NO2
SMILES
COC(=O)C1=CC(=C(C=C1F)F)N
InChI
InChI=1S/C8H7F2NO2/c1-13-8(12)4-2-7(11)6(10)3-5(4)9/h2-3H,11H2,1H3
InChIKey
HHAREYZKVHGBEP-UHFFFAOYSA-N
Compound name
methyl 5-amino-2,4-difluorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

54
Patents

187.04448 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.05176 133.6
[M+Na]+ 210.03370 143.5
[M-H]- 186.03720 135.2
[M+NH4]+ 205.07830 153.4
[M+K]+ 226.00764 141.5
[M+H-H2O]+ 170.04174 126.4
[M+HCOO]- 232.04268 156.4
[M+CH3COO]- 246.05833 184.8
[M+Na-2H]- 208.01915 137.0
[M]+ 187.04393 131.6
[M]- 187.04503 131.6
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