CID 17188

Vat blue 4b

Structural Information

Molecular Formula
C16H6Br4N2O2
SMILES
C1=C(C=C(C2=C1C(=C(N2)C3=NC4=C(C3=O)C=C(C=C4Br)Br)O)Br)Br
InChI
InChI=1S/C16H6Br4N2O2/c17-5-1-7-11(9(19)3-5)21-13(15(7)23)14-16(24)8-2-6(18)4-10(20)12(8)22-14/h1-4,21,23H
InChIKey
ZLHGTHCCYUEAIK-UHFFFAOYSA-N
Compound name
5,7-dibromo-2-(5,7-dibromo-3-hydroxy-1H-indol-2-yl)indol-3-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

438
Patents

573.7163 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 574.72358 164.4
[M+Na]+ 596.70552 170.9
[M-H]- 572.70902 169.1
[M+NH4]+ 591.75012 173.6
[M+K]+ 612.67946 160.0
[M+H-H2O]+ 556.71356 183.1
[M+HCOO]- 618.71450 169.3
[M+CH3COO]- 632.73015 171.4
[M+Na-2H]- 594.69097 165.2
[M]+ 573.71575 203.4
[M]- 573.71685 203.4
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