CID 17940167

2613384-04-4

Structural Information

Molecular Formula

C₁₀H₁₂BrNO

SMILES

COC1=C(C2=C(CCNC2)C=C1)Br

InChI

InChI=1S/C10H12BrNO/c1-13-9-3-2-7-4-5-12-6-8(7)10(9)11/h2-3,12H,4-6H2,1H3

InChIKey

BKPATNRHYNVDDE-UHFFFAOYSA-N

Compound name

8-bromo-7-methoxy-1,2,3,4-tetrahydroisoquinoline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 241.01022 Da
Monoisotopic Mass: 2.0
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]+	242.01750	145.4
[M+Na]+	263.99944	156.0
[M-H]-	240.00294	149.6
[M+NH4]+	259.04404	165.9
[M+K]+	279.97338	144.6
[M+H-H2O]+	224.00748	145.4
[M+HCOO]-	286.00842	161.8
[M+CH3COO]-	300.02407	187.0
[M+Na-2H]-	261.98489	153.2
[M]+	241.00967	161.2
[M]-	241.01077	161.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe