CID 5284355

C.i. direct brown 95

Structural Information

Molecular Formula
C31H22N6O9S
SMILES
C1=CC(=CC=C1C2=CC=C(C=C2)N=NC3=C(C=CC(=C3O)N=NC4=C(C=CC(=C4)S(=O)(=O)O)O)O)N=NC5=CC(=C(C=C5)O)C(=O)O
InChI
InChI=1S/C31H22N6O9S/c38-26-12-9-21(15-23(26)31(42)43)34-32-19-5-1-17(2-6-19)18-3-7-20(8-4-18)33-37-29-28(40)14-11-24(30(29)41)35-36-25-16-22(47(44,45)46)10-13-27(25)39/h1-16,38-41H,(H,42,43)(H,44,45,46)
InChIKey
GFYHNSHGXNCVGD-UHFFFAOYSA-N
Compound name
5-[[4-[4-[[2,6-dihydroxy-3-[(2-hydroxy-5-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

7
References

0
Patents

654.1169 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 655.12418 245.7
[M+Na]+ 677.10612 265.0
[M-H]- 653.10962 256.7
[M+NH4]+ 672.15072 260.0
[M+K]+ 693.08006 247.1
[M+H-H2O]+ 637.11416 231.2
[M+HCOO]- 699.11510 261.2
[M+CH3COO]- 713.13075 282.9
[M+Na-2H]- 675.09157 283.3
[M]+ 654.11635 292.0
[M]- 654.11745 292.0
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.