CID 46942008

1254319-51-1

Structural Information

Molecular Formula
C9H8BrNO
SMILES
CN1CC2=C(C1=O)C=C(C=C2)Br
InChI
InChI=1S/C9H8BrNO/c1-11-5-6-2-3-7(10)4-8(6)9(11)12/h2-4H,5H2,1H3
InChIKey
DPUVAXLWVRZASN-UHFFFAOYSA-N
Compound name
6-bromo-2-methyl-3H-isoindol-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

150
Patents

224.97893 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.98621 140.4
[M+Na]+ 247.96815 154.4
[M-H]- 223.97165 147.1
[M+NH4]+ 243.01275 164.4
[M+K]+ 263.94209 143.4
[M+H-H2O]+ 207.97619 141.1
[M+HCOO]- 269.97713 161.0
[M+CH3COO]- 283.99278 186.5
[M+Na-2H]- 245.95360 147.1
[M]+ 224.97838 159.5
[M]- 224.97948 159.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe