CID 135580426

Indirubin 2

Structural Information

Molecular Formula
C16H10BrN3O2
SMILES
C1=CC=C2C(=C1)C(=C(N2)C3=C(NC4=C3C=C(C=C4)Br)O)N=O
InChI
InChI=1S/C16H10BrN3O2/c17-8-5-6-12-10(7-8)13(16(21)19-12)15-14(20-22)9-3-1-2-4-11(9)18-15/h1-7,18-19,21H
InChIKey
YSIKXXBSGNCIBA-UHFFFAOYSA-N
Compound name
5-bromo-3-(3-nitroso-1H-indol-2-yl)-1H-indol-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

52
Patents

354.99564 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.00292 172.2
[M+Na]+ 377.98486 187.2
[M-H]- 353.98836 180.6
[M+NH4]+ 373.02946 190.8
[M+K]+ 393.95880 173.6
[M+H-H2O]+ 337.99290 171.5
[M+HCOO]- 399.99384 193.4
[M+CH3COO]- 414.00949 186.2
[M+Na-2H]- 375.97031 178.2
[M]+ 354.99509 193.2
[M]- 354.99619 193.2
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

No patent data available for this compound.