CID 63021944

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

Structural Information

Molecular Formula
C8H6ClF2NO2
SMILES
COC(=O)C1=CC(=C(C(=C1Cl)N)F)F
InChI
InChI=1S/C8H6ClF2NO2/c1-14-8(13)3-2-4(10)6(11)7(12)5(3)9/h2H,12H2,1H3
InChIKey
WWBIAFFDTFFTBB-UHFFFAOYSA-N
Compound name
methyl 3-amino-2-chloro-4,5-difluorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

221.00551 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.01279 138.4
[M+Na]+ 243.99473 150.0
[M-H]- 219.99823 140.1
[M+NH4]+ 239.03933 158.0
[M+K]+ 259.96867 146.1
[M+H-H2O]+ 204.00277 132.4
[M+HCOO]- 266.00371 156.7
[M+CH3COO]- 280.01936 189.8
[M+Na-2H]- 241.98018 140.8
[M]+ 221.00496 139.0
[M]- 221.00606 139.0
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.