CID 106536

68084-11-7

Structural Information

Molecular Formula
C30H22N6O9S2
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
InChI
InChI=1S/C30H22N6O9S2/c1-18-14-23(31-30(37)19-3-11-25(12-4-19)36(38)39)10-13-28(18)35-33-22-8-6-21(7-9-22)32-34-24-5-2-20-15-26(46(40,41)42)17-29(27(20)16-24)47(43,44)45/h2-17H,1H3,(H,31,37)(H,40,41,42)(H,43,44,45)
InChIKey
SJTIGKRKPRZSPT-UHFFFAOYSA-N
Compound name
7-[[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

674.089 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 675.09628 244.3
[M+Na]+ 697.07822 243.6
[M-H]- 673.08172 256.6
[M+NH4]+ 692.12282 241.3
[M+K]+ 713.05216 236.6
[M+H-H2O]+ 657.08626 234.7
[M+HCOO]- 719.08720 259.5
[M+CH3COO]- 733.10285 273.9
[M+Na-2H]- 695.06367 259.4
[M]+ 674.08845 246.5
[M]- 674.08955 246.5
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.