CID 24729181

Methyl 3-amino-5-bromo-2-methylbenzoate

Structural Information

Molecular Formula

C₉H₁₀BrNO₂

SMILES

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

InChI

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

InChIKey

NMLOSXSDLWFBKT-UHFFFAOYSA-N

Compound name

methyl 3-amino-5-bromo-2-methylbenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 476
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]+	243.99677	143.3
[M+Na]+	265.97871	155.4
[M-H]-	241.98221	149.7
[M+NH4]+	261.02331	164.3
[M+K]+	281.95265	144.6
[M+H-H2O]+	225.98675	142.8
[M+HCOO]-	287.98769	165.1
[M+CH3COO]-	302.00334	192.3
[M+Na-2H]-	263.96416	148.3
[M]+	242.98894	162.3
[M]-	242.99004	162.3

Literature stripe

literature stripe

Patent stripe

patents stripe