CID 403165

5-bromoindirubin

Structural Information

Molecular Formula
C16H9BrN2O2
SMILES
C1=CC=C2C(=C1)C(=O)C(=N2)C3=C(NC4=C3C=C(C=C4)Br)O
InChI
InChI=1S/C16H9BrN2O2/c17-8-5-6-12-10(7-8)13(16(21)19-12)14-15(20)9-3-1-2-4-11(9)18-14/h1-7,19,21H
InChIKey
XMPHNZMDLSUDQI-UHFFFAOYSA-N
Compound name
2-(5-bromo-2-hydroxy-1H-indol-3-yl)indol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

233
Patents

339.98474 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.99202 171.4
[M+Na]+ 362.97396 186.7
[M-H]- 338.97746 179.6
[M+NH4]+ 358.01856 190.9
[M+K]+ 378.94790 173.3
[M+H-H2O]+ 322.98200 171.5
[M+HCOO]- 384.98294 190.4
[M+CH3COO]- 398.99859 185.6
[M+Na-2H]- 360.95941 175.8
[M]+ 339.98419 191.8
[M]- 339.98529 191.8
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