CID 11831935

98453-60-2

Structural Information

Molecular Formula

C₁₂H₁₃BrO

SMILES

CC1(CCC(=O)C2=C1C=C(C=C2)Br)C

InChI

InChI=1S/C12H13BrO/c1-12(2)6-5-11(14)9-4-3-8(13)7-10(9)12/h3-4,7H,5-6H2,1-2H3

InChIKey

HWRLTYBJEKHTJG-UHFFFAOYSA-N

Compound name

6-bromo-4,4-dimethyl-2,3-dihydronaphthalen-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 117
Patents: 252.01498 Da
Monoisotopic Mass: 3.6
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]+	253.02226	146.5
[M+Na]+	275.00420	158.9
[M-H]-	251.00770	154.0
[M+NH4]+	270.04880	170.7
[M+K]+	290.97814	147.6
[M+H-H2O]+	235.01224	147.7
[M+HCOO]-	297.01318	165.1
[M+CH3COO]-	311.02883	192.5
[M+Na-2H]-	272.98965	154.2
[M]+	252.01443	164.4
[M]-	252.01553	164.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe