CID 58215633

Tert-butyl 5-bromo-2-methylbenzoate

Structural Information

Molecular Formula

C₁₂H₁₅BrO₂

SMILES

CC1=C(C=C(C=C1)Br)C(=O)OC(C)(C)C

InChI

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

InChIKey

YROBYZPUNZSEFZ-UHFFFAOYSA-N

Compound name

tert-butyl 5-bromo-2-methylbenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 270.02554 Da
Monoisotopic Mass: 3.8
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]+	271.03282	150.7
[M+Na]+	293.01476	153.9
[M+NH4]+	288.05936	155.0
[M+K]+	308.98870	154.5
[M-H]-	269.01826	150.6
[M+Na-2H]-	291.00021	153.6
[M]+	270.02499	150.0
[M]-	270.02609	150.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe