CID 64317065

Tert-butyl 4-amino-3-bromobenzoate

Structural Information

Molecular Formula

C₁₁H₁₄BrNO₂

SMILES

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

InChI

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

InChIKey

UPSMQUMTNBKLKG-UHFFFAOYSA-N

Compound name

tert-butyl 4-amino-3-bromobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 271.02078 Da
Monoisotopic Mass: 2.8
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	153.9
[M+Na]+	294.009998	164.8
[M-H]-	270.013504	160.0
[M+NH4]+	289.054603	173.8
[M+K]+	309.983938	153.9
[M+H-H2O]+	254.018040	153.5
[M+HCOO]-	316.018981	173.6
[M+CH3COO]-	330.034631	196.5
[M+Na-2H]-	291.995446	159.1
[M]+	271.02023142	172.7
[M]-	271.02132858	172.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe