CID 72214898

Methyl 3-(aminomethyl)-5-bromobenzoate hydrochloride

Structural Information

Molecular Formula

C₉H₁₀BrNO₂

SMILES

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

InChI

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

InChIKey

DCLKDXVXFGKJIA-UHFFFAOYSA-N

Compound name

methyl 3-(aminomethyl)-5-bromobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
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	144.0
[M+Na]+	265.97871	155.2
[M-H]-	241.98221	150.0
[M+NH4]+	261.02331	164.7
[M+K]+	281.95265	144.3
[M+H-H2O]+	225.98675	143.3
[M+HCOO]-	287.98769	165.8
[M+CH3COO]-	302.00334	191.1
[M+Na-2H]-	263.96416	149.6
[M]+	242.98894	162.6
[M]-	242.99004	162.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe