CID 56924477

Methyl 5-amino-2-bromo-4-methylbenzoate

Structural Information

Molecular Formula

C₉H₁₀BrNO₂

SMILES

CC1=CC(=C(C=C1N)C(=O)OC)Br

InChI

InChI=1S/C9H10BrNO2/c1-5-3-7(10)6(4-8(5)11)9(12)13-2/h3-4H,11H2,1-2H3

InChIKey

YZLNWLHJRDAYTM-UHFFFAOYSA-N

Compound name

methyl 5-amino-2-bromo-4-methylbenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 82
Patents: 242.98949 Da
Monoisotopic Mass: 2.1
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]+	243.996766	143.3
[M+Na]+	265.978708	155.4
[M-H]-	241.982214	149.7
[M+NH4]+	261.023313	164.3
[M+K]+	281.952648	144.6
[M+H-H2O]+	225.986750	142.8
[M+HCOO]-	287.987691	165.1
[M+CH3COO]-	302.003341	192.3
[M+Na-2H]-	263.964156	148.3
[M]+	242.98894142	162.3
[M]-	242.99003858	162.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe