CID 59402378

2416218-25-0

Structural Information

Molecular Formula

C₁₁H₁₂BrNO₂

SMILES

COC(=O)C1CC2=C(CN1)C=C(C=C2)Br

InChI

InChI=1S/C11H12BrNO2/c1-15-11(14)10-5-7-2-3-9(12)4-8(7)6-13-10/h2-4,10,13H,5-6H2,1H3

InChIKey

GMUHWXAZHLCZGC-UHFFFAOYSA-N

Compound name

methyl 7-bromo-1,2,3,4-tetrahydroisoquinoline-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 269.00513 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]+	270.01241	151.7
[M+Na]+	291.99435	161.8
[M-H]-	267.99785	155.9
[M+NH4]+	287.03895	170.9
[M+K]+	307.96829	150.5
[M+H-H2O]+	252.00239	151.5
[M+HCOO]-	314.00333	167.2
[M+CH3COO]-	328.01898	191.2
[M+Na-2H]-	289.97980	157.9
[M]+	269.00458	167.9
[M]-	269.00568	167.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe