CID 155943883

Methyl 3-amino-4-bromo-2-chloro-5-fluorobenzoate

Structural Information

Molecular Formula
C8H6BrClFNO2
SMILES
COC(=O)C1=CC(=C(C(=C1Cl)N)Br)F
InChI
InChI=1S/C8H6BrClFNO2/c1-14-8(13)3-2-4(11)5(9)7(12)6(3)10/h2H,12H2,1H3
InChIKey
AZPVSPILKQOENW-UHFFFAOYSA-N
Compound name
methyl 3-amino-4-bromo-2-chloro-5-fluorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

280.92545 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.93273 146.6
[M+Na]+ 303.91467 160.9
[M-H]- 279.91817 152.0
[M+NH4]+ 298.95927 167.2
[M+K]+ 319.88861 147.9
[M+H-H2O]+ 263.92271 146.4
[M+HCOO]- 325.92365 163.4
[M+CH3COO]- 339.93930 196.6
[M+Na-2H]- 301.90012 150.5
[M]+ 280.92490 166.4
[M]- 280.92600 166.4
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.