CID 82272

C.i. acid orange 51

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

0
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 258.1
[M+Na]+ 839.08706 264.9
[M+NH4]+ 834.13166 262.9
[M+K]+ 855.06100 262.3
[M-H]- 815.09056 257.6
[M+Na-2H]- 837.07251 284.9
[M]+ 816.09729 261.4
[M]- 816.09839 261.4
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.