CID 54594338

Ethyl 2-amino-3-bromo-5-methylbenzoate

Structural Information

Molecular Formula

C₁₀H₁₂BrNO₂

SMILES

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

InChI

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

InChIKey

JWLQBNSDENZEGI-UHFFFAOYSA-N

Compound name

ethyl 2-amino-3-bromo-5-methylbenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 19
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]+	258.01241	148.0
[M+Na]+	279.99435	159.6
[M-H]-	255.99785	154.2
[M+NH4]+	275.03895	168.5
[M+K]+	295.96829	148.6
[M+H-H2O]+	240.00239	147.3
[M+HCOO]-	302.00333	169.4
[M+CH3COO]-	316.01898	195.1
[M+Na-2H]-	277.97980	152.4
[M]+	257.00458	167.3
[M]-	257.00568	167.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe