CID 16357

5-bromo-1-methylisatin

Structural Information

Molecular Formula
C9H6BrNO2
SMILES
CN1C2=C(C=C(C=C2)Br)C(=O)C1=O
InChI
InChI=1S/C9H6BrNO2/c1-11-7-3-2-5(10)4-6(7)8(12)9(11)13/h2-4H,1H3
InChIKey
GEEDYJPPYNIZLX-UHFFFAOYSA-N
Compound name
5-bromo-1-methylindole-2,3-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

88
Patents

238.95819 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.96547 140.9
[M+Na]+ 261.94741 155.8
[M-H]- 237.95091 147.9
[M+NH4]+ 256.99201 164.4
[M+K]+ 277.92135 144.7
[M+H-H2O]+ 221.95545 141.7
[M+HCOO]- 283.95639 161.8
[M+CH3COO]- 297.97204 188.8
[M+Na-2H]- 259.93286 147.1
[M]+ 238.95764 161.0
[M]- 238.95874 161.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe