CID 63024178

Ethyl 3-amino-2-chloro-4,5-difluorobenzoate

Structural Information

Molecular Formula
C9H8ClF2NO2
SMILES
CCOC(=O)C1=CC(=C(C(=C1Cl)N)F)F
InChI
InChI=1S/C9H8ClF2NO2/c1-2-15-9(14)4-3-5(11)7(12)8(13)6(4)10/h3H,2,13H2,1H3
InChIKey
WRGHWRKYFABSHT-UHFFFAOYSA-N
Compound name
ethyl 3-amino-2-chloro-4,5-difluorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

235.02116 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.02844 143.2
[M+Na]+ 258.01038 154.3
[M-H]- 234.01388 144.7
[M+NH4]+ 253.05498 162.2
[M+K]+ 273.98432 150.2
[M+H-H2O]+ 218.01842 137.0
[M+HCOO]- 280.01936 161.2
[M+CH3COO]- 294.03501 192.9
[M+Na-2H]- 255.99583 145.0
[M]+ 235.02061 144.1
[M]- 235.02171 144.1
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.