CID 175074

72496-91-4

Structural Information

Molecular Formula
C27H20BrClN6O8S2
SMILES
CC1=NC2=C(N1NC3=CC=CC=C3Cl)C4=C(C(=C(C=C4C=C2)S(=O)(=O)O)N=NC5=C(C=CC(=C5)NC(=O)C(=C)Br)S(=O)(=O)O)O
InChI
InChI=1S/C27H20BrClN6O8S2/c1-13(28)27(37)31-16-8-10-21(44(38,39)40)20(12-16)32-33-24-22(45(41,42)43)11-15-7-9-19-25(23(15)26(24)36)35(14(2)30-19)34-18-6-4-3-5-17(18)29/h3-12,34,36H,1H2,2H3,(H,31,37)(H,38,39,40)(H,41,42,43)
InChIKey
QGAJRDCTDJFDQD-UHFFFAOYSA-N
Compound name
8-[[5-(2-bromoprop-2-enoylamino)-2-sulfophenyl]diazenyl]-1-(2-chloroanilino)-9-hydroxy-2-methylbenzo[e]benzimidazole-7-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

733.9656 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 734.97288 230.3
[M+Na]+ 756.95482 231.4
[M+NH4]+ 751.99942 229.1
[M+K]+ 772.92876 239.1
[M-H]- 732.95832 231.6
[M+Na-2H]- 754.94027 251.3
[M]+ 733.96505 230.4
[M]- 733.96615 230.4
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.