CID 71303927

6-bromo-4,4-dimethyl-1,2,3,4-tetrahydroisoquinoline

Structural Information

Molecular Formula

C₁₁H₁₄BrN

SMILES

CC1(CNCC2=C1C=C(C=C2)Br)C

InChI

InChI=1S/C11H14BrN/c1-11(2)7-13-6-8-3-4-9(12)5-10(8)11/h3-5,13H,6-7H2,1-2H3

InChIKey

XUBWHPFDYPZSEV-UHFFFAOYSA-N

Compound name

6-bromo-4,4-dimethyl-2,3-dihydro-1H-isoquinoline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 239.03096 Da
Monoisotopic Mass: 2.9
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]+	240.038236	145.8
[M+Na]+	262.020178	157.1
[M-H]-	238.023684	150.4
[M+NH4]+	257.064783	168.4
[M+K]+	277.994118	145.2
[M+H-H2O]+	222.028220	146.5
[M+HCOO]-	284.029161	161.8
[M+CH3COO]-	298.044811	159.9
[M+Na-2H]-	260.005626	154.2
[M]+	239.03041142	161.1
[M]-	239.03150858	161.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe