CID 13097903

Methyl 5-bromo-2-(methylamino)benzoate

Structural Information

Molecular Formula

C₉H₁₀BrNO₂

SMILES

CNC1=C(C=C(C=C1)Br)C(=O)OC

InChI

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

InChIKey

TUQRZARLAYWDBD-UHFFFAOYSA-N

Compound name

methyl 5-bromo-2-(methylamino)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 159
Patents: 242.98949 Da
Monoisotopic Mass: 4.0
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	142.9
[M+Na]+	265.97871	154.2
[M-H]-	241.98221	149.5
[M+NH4]+	261.02331	164.0
[M+K]+	281.95265	143.7
[M+H-H2O]+	225.98675	142.3
[M+HCOO]-	287.98769	165.4
[M+CH3COO]-	302.00334	191.7
[M+Na-2H]-	263.96416	149.6
[M]+	242.98894	162.6
[M]-	242.99004	162.6

Literature stripe

literature stripe

Patent stripe

patents stripe