CID 21075153

560131-64-8

Structural Information

Molecular Formula

C₁₂H₁₅BrO₂

SMILES

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

InChI

InChI=1S/C12H15BrO2/c1-12(2,3)9-5-8(11(14)15-4)6-10(13)7-9/h5-7H,1-4H3

InChIKey

XKPPDPWHRHLELX-UHFFFAOYSA-N

Compound name

methyl 3-bromo-5-tert-butylbenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 39
Patents: 270.02554 Da
Monoisotopic Mass: 4.1
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]+	271.032816	152.9
[M+Na]+	293.014758	164.6
[M-H]-	269.018264	159.6
[M+NH4]+	288.059363	173.7
[M+K]+	308.988698	154.2
[M+H-H2O]+	253.022800	153.4
[M+HCOO]-	315.023741	172.2
[M+CH3COO]-	329.039391	195.3
[M+Na-2H]-	291.000206	158.7
[M]+	270.02499142	174.0
[M]-	270.02608858	174.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe