CID 116788

Einecs 274-737-3

Structural Information

Molecular Formula
C28H22N8O6S2
SMILES
C1=CC=C(C=C1)N=NC2=C3C(=C(C=C2)N=NC4=C(C=C(C(=C4)N=NC5=CC=C(C=C5)S(=O)(=O)O)N)N)C=CC=C3S(=O)(=O)O
InChI
InChI=1S/C28H22N8O6S2/c29-21-15-22(30)26(16-25(21)35-32-18-9-11-19(12-10-18)43(37,38)39)36-33-23-13-14-24(34-31-17-5-2-1-3-6-17)28-20(23)7-4-8-27(28)44(40,41)42/h1-16H,29-30H2,(H,37,38,39)(H,40,41,42)
InChIKey
AYEPURRLMUOWOR-UHFFFAOYSA-N
Compound name
5-[[2,4-diamino-5-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-8-phenyldiazenylnaphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

630.11035 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 631.11763 237.8
[M+Na]+ 653.09957 242.2
[M-H]- 629.10307 252.3
[M+NH4]+ 648.14417 238.9
[M+K]+ 669.07351 238.0
[M+H-H2O]+ 613.10761 224.5
[M+HCOO]- 675.10855 258.6
[M+CH3COO]- 689.12420 284.1
[M+Na-2H]- 651.08502 251.4
[M]+ 630.10980 241.7
[M]- 630.11090 241.7
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.