CID 26369910

1000018-13-2

Structural Information

Molecular Formula

C₁₁H₁₄BrNO₂

SMILES

CC(C)C1=CC(=C(C=C1Br)C(=O)OC)N

InChI

InChI=1S/C11H14BrNO2/c1-6(2)7-5-10(13)8(4-9(7)12)11(14)15-3/h4-6H,13H2,1-3H3

InChIKey

DXRFEGRLPOBRKX-UHFFFAOYSA-N

Compound name

methyl 2-amino-5-bromo-4-propan-2-ylbenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 271.02078 Da
Monoisotopic Mass: 3.5
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]+	272.028056	153.0
[M+Na]+	294.009998	164.0
[M-H]-	270.013504	159.1
[M+NH4]+	289.054603	172.9
[M+K]+	309.983938	153.2
[M+H-H2O]+	254.018040	152.2
[M+HCOO]-	316.018981	173.2
[M+CH3COO]-	330.034631	198.8
[M+Na-2H]-	291.995446	155.7
[M]+	271.02023142	172.1
[M]-	271.02132858	172.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe