CID 61944937

Tert-butyl 5-amino-2-bromobenzoate

Structural Information

Molecular Formula

C₁₁H₁₄BrNO₂

SMILES

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

InChI

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

InChIKey

LZUIXTILDJMTAJ-UHFFFAOYSA-N

Compound name

tert-butyl 5-amino-2-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]+	272.02806	153.9
[M+Na]+	294.01000	164.8
[M-H]-	270.01350	160.0
[M+NH4]+	289.05460	173.8
[M+K]+	309.98394	153.9
[M+H-H2O]+	254.01804	153.5
[M+HCOO]-	316.01898	173.6
[M+CH3COO]-	330.03463	196.5
[M+Na-2H]-	291.99545	159.1
[M]+	271.02023	172.7
[M]-	271.02133	172.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe