CID 53419661

Methyl 4-(aminomethyl)-3-bromobenzoate

Structural Information

Molecular Formula

C₉H₁₀BrNO₂

SMILES

COC(=O)C1=CC(=C(C=C1)CN)Br

InChI

InChI=1S/C9H10BrNO2/c1-13-9(12)6-2-3-7(5-11)8(10)4-6/h2-4H,5,11H2,1H3

InChIKey

PQHVNMAJMLQYLJ-UHFFFAOYSA-N

Compound name

methyl 4-(aminomethyl)-3-bromobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 242.98949 Da
Monoisotopic Mass: 1.3
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]+	243.99677	143.5
[M+Na]+	265.97871	146.0
[M+NH4]+	261.02331	147.7
[M+K]+	281.95265	146.6
[M-H]-	241.98221	143.9
[M+Na-2H]-	263.96416	146.3
[M]+	242.98894	142.6
[M]-	242.99004	142.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe