CID 81795813

5-bromo-7-methyl-1,2,3,4-tetrahydroisoquinolin-1-one

Structural Information

Molecular Formula

C₁₀H₁₀BrNO

SMILES

CC1=CC2=C(CCNC2=O)C(=C1)Br

InChI

InChI=1S/C10H10BrNO/c1-6-4-8-7(9(11)5-6)2-3-12-10(8)13/h4-5H,2-3H2,1H3,(H,12,13)

InChIKey

KKLXEFWWUHRVSD-UHFFFAOYSA-N

Compound name

5-bromo-7-methyl-3,4-dihydro-2H-isoquinolin-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 238.99458 Da
Monoisotopic Mass: 2.3
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]+	240.001856	143.6
[M+Na]+	261.983798	155.4
[M-H]-	237.987304	148.3
[M+NH4]+	257.028403	164.4
[M+K]+	277.957738	143.4
[M+H-H2O]+	221.991840	143.9
[M+HCOO]-	283.992781	160.2
[M+CH3COO]-	298.008431	187.3
[M+Na-2H]-	259.969246	150.8
[M]+	238.99403142	159.2
[M]-	238.99512858	159.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe