CID 124286

126433-42-9

Structural Information

Molecular Formula
C16H9IN2O2
SMILES
C1=CC=C2C(=C1)C(=O)C(=N2)C3=C(NC4=C3C=C(C=C4)I)O
InChI
InChI=1S/C16H9IN2O2/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
JCJGSZCPPTXTGO-UHFFFAOYSA-N
Compound name
2-(2-hydroxy-5-iodo-1H-indol-3-yl)indol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

12
Patents

387.9709 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.97818 161.9
[M+Na]+ 410.96012 167.3
[M-H]- 386.96362 160.1
[M+NH4]+ 406.00472 175.1
[M+K]+ 426.93406 166.4
[M+H-H2O]+ 370.96816 151.7
[M+HCOO]- 432.96910 178.0
[M+CH3COO]- 446.98475 170.6
[M+Na-2H]- 408.94557 154.6
[M]+ 387.97035 161.3
[M]- 387.97145 161.3
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