CID 4422286

Ethyl 2-amino-5-bromo-3-ethylbenzoate

Structural Information

Molecular Formula

C₁₁H₁₄BrNO₂

SMILES

CCC1=C(C(=CC(=C1)Br)C(=O)OCC)N

InChI

InChI=1S/C11H14BrNO2/c1-3-7-5-8(12)6-9(10(7)13)11(14)15-4-2/h5-6H,3-4,13H2,1-2H3

InChIKey

SAFXLTVQYJESOM-UHFFFAOYSA-N

Compound name

ethyl 2-amino-5-bromo-3-ethylbenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 271.02078 Da
Monoisotopic Mass: 3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	272.028056	152.6
[M+Na]+	294.009998	163.9
[M-H]-	270.013504	158.7
[M+NH4]+	289.054603	172.6
[M+K]+	309.983938	152.6
[M+H-H2O]+	254.018040	151.7
[M+HCOO]-	316.018981	173.7
[M+CH3COO]-	330.034631	197.9
[M+Na-2H]-	291.995446	156.5
[M]+	271.02023142	172.3
[M]-	271.02132858	172.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe