CID 116588

64346-40-3

Structural Information

Molecular Formula
C31H24N6O9S2
SMILES
CC1=C(C=CC(=C1)NC(=O)C2=CC=C(C=C2)[N+](=O)[O-])N=NC3=CC(=C(C=C3)N=NC4=CC5=C(C=C(C=C5C=C4)S(=O)(=O)O)S(=O)(=O)O)C
InChI
InChI=1S/C31H24N6O9S2/c1-18-13-22(32-31(38)20-4-9-25(10-5-20)37(39)40)7-11-28(18)35-33-23-8-12-29(19(2)14-23)36-34-24-6-3-21-15-26(47(41,42)43)17-30(27(21)16-24)48(44,45)46/h3-17H,1-2H3,(H,32,38)(H,41,42,43)(H,44,45,46)
InChIKey
SGYVGYBOSGJYNI-UHFFFAOYSA-N
Compound name
7-[[2-methyl-4-[[2-methyl-4-[(4-nitrobenzoyl)amino]phenyl]diazenyl]phenyl]diazenyl]naphthalene-1,3-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

688.1046 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 689.11188 241.2
[M+Na]+ 711.09382 246.0
[M+NH4]+ 706.13842 242.9
[M+K]+ 727.06776 243.0
[M-H]- 687.09732 249.4
[M+Na-2H]- 709.07927 265.2
[M]+ 688.10405 242.7
[M]- 688.10515 242.7
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.