CID 82272

Einecs 232-328-7

Structural Information

Molecular Formula
C36H28N6O11S3
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OC2=C(C=C(C=C2)N=NC3=C4C=C(C=CC4=C(C=C3)N=NC5=CC=C(C=C5)NC6=C(C=C(C=C6)[N+](=O)[O-])S(=O)(=O)O)S(=O)(=O)O)C
InChI
InChI=1S/C36H28N6O11S3/c1-22-3-11-28(12-4-22)56(51,52)53-35-18-9-26(19-23(35)2)39-41-33-17-16-32(30-14-13-29(21-31(30)33)54(45,46)47)40-38-25-7-5-24(6-8-25)37-34-15-10-27(42(43)44)20-36(34)55(48,49)50/h3-21,37H,1-2H3,(H,45,46,47)(H,48,49,50)
InChIKey
FECGXKTXMYZTJP-UHFFFAOYSA-N
Compound name
8-[[3-methyl-4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]-5-[[4-(4-nitro-2-sulfoanilino)phenyl]diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

121
Patents

816.09784 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 817.10512 260.7
[M+Na]+ 839.08706 275.3
[M-H]- 815.09056 267.6
[M+NH4]+ 834.13166 269.6
[M+K]+ 855.06100 262.2
[M+H-H2O]+ 799.09510 247.1
[M+HCOO]- 861.09604 270.6
[M+CH3COO]- 875.11169 293.3
[M+Na-2H]- 837.07251 294.8
[M]+ 816.09729 316.9
[M]- 816.09839 316.9
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.