CID 21124512

8-4-(4-methylphenyl)sulphonyloxyphenylazo-5-4-(4-nitro-2-sulphonatophenyl)aminophenylazonaphthalene-1-sulphon ate (sodium salt)

Structural Information

Molecular Formula
C35H26N6O11S3
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OC2=CC=C(C=C2)N=NC3=C4C(=C(C=C3)N=NC5=CC=C(C=C5)NC6=C(C=C(C=C6)[N+](=O)[O-])S(=O)(=O)O)C=CC=C4S(=O)(=O)O
InChI
InChI=1S/C35H26N6O11S3/c1-22-5-16-28(17-6-22)55(50,51)52-27-14-11-25(12-15-27)38-40-32-20-19-30(29-3-2-4-33(35(29)32)53(44,45)46)39-37-24-9-7-23(8-10-24)36-31-18-13-26(41(42)43)21-34(31)54(47,48)49/h2-21,36H,1H3,(H,44,45,46)(H,47,48,49)
InChIKey
PAHNSLCTACBLAO-UHFFFAOYSA-N
Compound name
8-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]-5-[[4-(4-nitro-2-sulfoanilino)phenyl]diazenyl]naphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

802.08215 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 803.089426 258.2
[M+Na]+ 825.071368 272.6
[M-H]- 801.074874 264.9
[M+NH4]+ 820.115973 267.0
[M+K]+ 841.045308 260.0
[M+H-H2O]+ 785.079410 244.3
[M+HCOO]- 847.080351 268.0
[M+CH3COO]- 861.096001 289.6
[M+Na-2H]- 823.056816 291.7
[M]+ 802.08160142 314.0
[M]- 802.08269858 314.0
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.