CID 790105

4-bromo-n-methylphthalimide

Structural Information

Molecular Formula

C₉H₆BrNO₂

SMILES

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

InChI

InChI=1S/C9H6BrNO2/c1-11-8(12)6-3-2-5(10)4-7(6)9(11)13/h2-4H,1H3

InChIKey

BEIQHTQYTDPHLX-UHFFFAOYSA-N

Compound name

5-bromo-2-methylisoindole-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 97
Patents: 238.95819 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]+	239.965466	140.9
[M+Na]+	261.947408	155.8
[M-H]-	237.950914	147.9
[M+NH4]+	256.992013	164.4
[M+K]+	277.921348	144.7
[M+H-H2O]+	221.955450	141.7
[M+HCOO]-	283.956391	161.8
[M+CH3COO]-	297.972041	188.8
[M+Na-2H]-	259.932856	147.1
[M]+	238.95764142	161.0
[M]-	238.95873858	161.0

Literature stripe

literature stripe

Patent stripe

patents stripe