CID 135421126

Indirubin deriv. 5d

Structural Information

Molecular Formula
C16H9ClN2O2
SMILES
C1=CC=C2C(=C1)C(=O)C(=N2)C3=C(NC4=C3C=CC(=C4)Cl)O
InChI
InChI=1S/C16H9ClN2O2/c17-8-5-6-9-12(7-8)19-16(21)13(9)14-15(20)10-3-1-2-4-11(10)18-14/h1-7,19,21H
InChIKey
PURZKCWZRZSACX-UHFFFAOYSA-N
Compound name
2-(6-chloro-2-hydroxy-1H-indol-3-yl)indol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

13
Patents

296.03525 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.04253 165.4
[M+Na]+ 319.02447 179.2
[M-H]- 295.02797 170.8
[M+NH4]+ 314.06907 183.8
[M+K]+ 334.99841 171.0
[M+H-H2O]+ 279.03251 159.0
[M+HCOO]- 341.03345 181.9
[M+CH3COO]- 355.04910 178.2
[M+Na-2H]- 317.00992 168.4
[M]+ 296.03470 169.6
[M]- 296.03580 169.6
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