CID 135666498

Einecs 274-727-9

Structural Information

Molecular Formula
C24H20N8O9S2
SMILES
C1=CC(=CC=C1NC2=C(C=C(C=C2)[N+](=O)[O-])S(=O)(=O)O)N=NC3=CC(=C(C=C3N)N)N=NC4=C(C=CC(=C4)S(=O)(=O)O)O
InChI
InChI=1S/C24H20N8O9S2/c25-17-11-18(26)21(30-31-22-10-16(42(36,37)38)6-8-23(22)33)12-20(17)29-28-14-3-1-13(2-4-14)27-19-7-5-15(32(34)35)9-24(19)43(39,40)41/h1-12,27,33H,25-26H2,(H,36,37,38)(H,39,40,41)
InChIKey
NHVZQBVLWFFFOQ-UHFFFAOYSA-N
Compound name
2-[4-[[2,4-diamino-5-[(2-hydroxy-5-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-5-nitrobenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

628.07947 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 629.08675 240.3
[M+Na]+ 651.06869 250.9
[M-H]- 627.07219 243.7
[M+NH4]+ 646.11329 247.4
[M+K]+ 667.04263 244.6
[M+H-H2O]+ 611.07673 226.1
[M+HCOO]- 673.07767 248.7
[M+CH3COO]- 687.09332 269.3
[M+Na-2H]- 649.05414 278.5
[M]+ 628.07892 291.1
[M]- 628.08002 291.1
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.