CID 15711986

102568-21-8

Structural Information

Molecular Formula

C₁₂H₁₃BrO

SMILES

CC1(CC2=C(C=C(C=C2)Br)C(=O)C1)C

InChI

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

InChIKey

DXANJOXASGMQTF-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 252.01498 Da
Monoisotopic Mass: 3.5
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