CID 18472001

Methyl 2-amino-4,5-difluorobenzoate

Structural Information

Molecular Formula
C8H7F2NO2
SMILES
COC(=O)C1=CC(=C(C=C1N)F)F
InChI
InChI=1S/C8H7F2NO2/c1-13-8(12)4-2-5(9)6(10)3-7(4)11/h2-3H,11H2,1H3
InChIKey
VIAQNTRKUPBQKR-UHFFFAOYSA-N
Compound name
methyl 2-amino-4,5-difluorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

219
Patents

187.04448 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.051756 133.6
[M+Na]+ 210.033698 143.5
[M-H]- 186.037204 135.2
[M+NH4]+ 205.078303 153.4
[M+K]+ 226.007638 141.5
[M+H-H2O]+ 170.041740 126.4
[M+HCOO]- 232.042681 156.4
[M+CH3COO]- 246.058331 184.8
[M+Na-2H]- 208.019146 137.0
[M]+ 187.04393142 131.6
[M]- 187.04502858 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

literature stripe

Patent stripe

patents stripe