CID 53436879

Methyl 2-amino-5-bromo-4-chlorobenzoate

Structural Information

Molecular Formula
C8H7BrClNO2
SMILES
COC(=O)C1=CC(=C(C=C1N)Cl)Br
InChI
InChI=1S/C8H7BrClNO2/c1-13-8(12)4-2-5(9)6(10)3-7(4)11/h2-3H,11H2,1H3
InChIKey
ZPXIVPLXMVFFKP-UHFFFAOYSA-N
Compound name
methyl 2-amino-5-bromo-4-chlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

108
Patents

262.93488 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.94216 143.7
[M+Na]+ 285.92410 157.2
[M-H]- 261.92760 150.2
[M+NH4]+ 280.96870 164.9
[M+K]+ 301.89804 144.6
[M+H-H2O]+ 245.93214 144.4
[M+HCOO]- 307.93308 161.6
[M+CH3COO]- 321.94873 193.0
[M+Na-2H]- 283.90955 149.0
[M]+ 262.93433 164.3
[M]- 262.93543 164.3
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