CID 160833

6416-66-6

Structural Information

Molecular Formula
C29H22ClN3O10S3
SMILES
CC1=CC=C(C=C1)S(=O)(=O)NC2=C3C(=CC(=C2)S(=O)(=O)O)C=C(C(=C3O)N=NC4=C(C=CC(=C4)Cl)OC5=CC=CC=C5)S(=O)(=O)O
InChI
InChI=1S/C29H22ClN3O10S3/c1-17-7-10-21(11-8-17)44(35,36)33-24-16-22(45(37,38)39)13-18-14-26(46(40,41)42)28(29(34)27(18)24)32-31-23-15-19(30)9-12-25(23)43-20-5-3-2-4-6-20/h2-16,33-34H,1H3,(H,37,38,39)(H,40,41,42)
InChIKey
IWFAGJMZYCEETM-UHFFFAOYSA-N
Compound name
3-[(5-chloro-2-phenoxyphenyl)diazenyl]-4-hydroxy-5-[(4-methylphenyl)sulfonylamino]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1385
Patents

703.01556 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 704.02284 247.8
[M+Na]+ 726.00478 258.3
[M+NH4]+ 721.04938 249.9
[M+K]+ 741.97872 249.5
[M-H]- 702.00828 252.4
[M+Na-2H]- 723.99023 257.0
[M]+ 703.01501 252.0
[M]- 703.01611 252.0
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

patents stripe