CID 89880054

Ethyl 2-amino-5-bromo-4-methylbenzoate

Structural Information

Molecular Formula

C₁₀H₁₂BrNO₂

SMILES

CCOC(=O)C1=C(C=C(C(=C1)Br)C)N

InChI

InChI=1S/C10H12BrNO2/c1-3-14-10(13)7-5-8(11)6(2)4-9(7)12/h4-5H,3,12H2,1-2H3

InChIKey

LPCBLZKMMDIBIL-UHFFFAOYSA-N

Compound name

ethyl 2-amino-5-bromo-4-methylbenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 36
Patents: 257.00513 Da
Monoisotopic Mass: 3.1
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]+	258.012406	148.0
[M+Na]+	279.994348	159.6
[M-H]-	255.997854	154.2
[M+NH4]+	275.038953	168.5
[M+K]+	295.968288	148.6
[M+H-H2O]+	240.002390	147.3
[M+HCOO]-	302.003331	169.4
[M+CH3COO]-	316.018981	195.1
[M+Na-2H]-	277.979796	152.4
[M]+	257.00458142	167.3
[M]-	257.00567858	167.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe