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 228.3
[M+Na]+ 756.95482 236.3
[M-H]- 732.95832 238.1
[M+NH4]+ 751.99942 230.3
[M+K]+ 772.92876 225.4
[M+H-H2O]+ 716.96286 227.0
[M+HCOO]- 778.96380 231.9
[M+CH3COO]- 792.97945 274.8
[M+Na-2H]- 754.94027 252.5
[M]+ 733.96505 254.8
[M]- 733.96615 254.8
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.