CID 20800102

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

Structural Information

Molecular Formula

C₁₀H₈BrNO₂

SMILES

CN1C(=O)CC2=C(C1=O)C=C(C=C2)Br

InChI

InChI=1S/C10H8BrNO2/c1-12-9(13)4-6-2-3-7(11)5-8(6)10(12)14/h2-3,5H,4H2,1H3

InChIKey

ADRFBHOQTPBMKI-UHFFFAOYSA-N

Compound name

7-bromo-2-methyl-4H-isoquinoline-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 252.97385 Da
Monoisotopic Mass: 1.5
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]+	253.981126	143.1
[M+Na]+	275.963068	156.3
[M-H]-	251.966574	149.4
[M+NH4]+	271.007673	164.1
[M+K]+	291.937008	145.2
[M+H-H2O]+	235.971110	143.2
[M+HCOO]-	297.972051	161.5
[M+CH3COO]-	311.987701	192.0
[M+Na-2H]-	273.948516	150.3
[M]+	252.97330142	161.5
[M]-	252.97439858	161.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe