CID 18929849

Methyl 2-amino-6-bromobenzoate

Structural Information

Molecular Formula

C₈H₈BrNO₂

SMILES

COC(=O)C1=C(C=CC=C1Br)N

InChI

InChI=1S/C8H8BrNO2/c1-12-8(11)7-5(9)3-2-4-6(7)10/h2-4H,10H2,1H3

InChIKey

REOMFJKQWUJOMK-UHFFFAOYSA-N

Compound name

methyl 2-amino-6-bromobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 40
Patents: 228.97385 Da
Monoisotopic Mass: 2.3
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]+	229.981126	139.3
[M+Na]+	251.963068	150.9
[M-H]-	227.966574	145.5
[M+NH4]+	247.007673	160.6
[M+K]+	267.937008	140.3
[M+H-H2O]+	211.971110	138.9
[M+HCOO]-	273.972051	161.4
[M+CH3COO]-	287.987701	188.3
[M+Na-2H]-	249.948516	145.4
[M]+	228.97330142	157.6
[M]-	228.97439858	157.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe