CID 77799464

2090420-97-4

Structural Information

Molecular Formula

C₁₂H₁₃BrO₂

SMILES

COC(=O)C1CCC2=C(C1)C=C(C=C2)Br

InChI

InChI=1S/C12H13BrO2/c1-15-12(14)9-3-2-8-4-5-11(13)7-10(8)6-9/h4-5,7,9H,2-3,6H2,1H3

InChIKey

XPPHTCKOIKTZOD-UHFFFAOYSA-N

Compound name

methyl 7-bromo-1,2,3,4-tetrahydronaphthalene-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 268.0099 Da
Monoisotopic Mass: 3.1
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]+	269.01718	152.4
[M+Na]+	290.99912	162.6
[M-H]-	267.00262	159.1
[M+NH4]+	286.04372	173.6
[M+K]+	306.97306	152.1
[M+H-H2O]+	251.00716	152.6
[M+HCOO]-	313.00810	170.2
[M+CH3COO]-	327.02375	193.9
[M+Na-2H]-	288.98457	158.4
[M]+	268.00935	170.1
[M]-	268.01045	170.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe