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]+	243.996766	144.0
[M+Na]+	265.978708	155.2
[M-H]-	241.982214	150.0
[M+NH4]+	261.023313	164.7
[M+K]+	281.952648	144.3
[M+H-H2O]+	225.986750	143.3
[M+HCOO]-	287.987691	165.8
[M+CH3COO]-	302.003341	191.1
[M+Na-2H]-	263.964156	149.6
[M]+	242.98894142	162.6
[M]-	242.99003858	162.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe