CID 155818808

Aetokthonotoxin

Structural Information

Molecular Formula
C17H6Br5N3
SMILES
C1=CC2=C(C=C1Br)C(=C(N2C3=C(C4=C(N3)C(=CC(=C4)Br)Br)C#N)Br)Br
InChI
InChI=1S/C17H6Br5N3/c18-7-1-2-13-10(3-7)14(21)16(22)25(13)17-11(6-23)9-4-8(19)5-12(20)15(9)24-17/h1-5,24H
InChIKey
JXJDQKCOJBAPQM-UHFFFAOYSA-N
Compound name
5,7-dibromo-2-(2,3,5-tribromoindol-1-yl)-1H-indole-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

11
Patents

646.6479 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 647.65518 152.0
[M+Na]+ 669.63712 159.8
[M-H]- 645.64062 153.6
[M+NH4]+ 664.68172 158.2
[M+K]+ 685.61106 149.9
[M+H-H2O]+ 629.64516 166.6
[M+HCOO]- 691.64610 157.6
[M+CH3COO]- 705.66175 156.6
[M+Na-2H]- 667.62257 152.9
[M]+ 646.64735 178.8
[M]- 646.64845 178.8
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