CID 14682896

131750-27-1

Structural Information

Molecular Formula

C₁₁H₁₁BrO

SMILES

CC1=CC2=C(C(=C1Br)C)C(=O)CC2

InChI

InChI=1S/C11H11BrO/c1-6-5-8-3-4-9(13)10(8)7(2)11(6)12/h5H,3-4H2,1-2H3

InChIKey

WQHGVZCBXKEVIU-UHFFFAOYSA-N

Compound name

6-bromo-5,7-dimethyl-2,3-dihydroinden-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 17
Patents: 237.99933 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]+	239.00661	146.0
[M+Na]+	260.98855	159.9
[M-H]-	236.99205	154.0
[M+NH4]+	256.03315	171.0
[M+K]+	276.96249	148.5
[M+H-H2O]+	220.99659	147.3
[M+HCOO]-	282.99753	167.0
[M+CH3COO]-	297.01318	190.8
[M+Na-2H]-	258.97400	151.0
[M]+	237.99878	165.4
[M]-	237.99988	165.4

Literature stripe

literature stripe

Patent stripe

patents stripe