CID 172887

Einecs 275-956-7

Structural Information

Molecular Formula
C20H12Cl3N5O11S3
SMILES
C1=CC(=C(C=C1S(=O)(=O)O)N=NC2=C(C3=C(C=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)NC4=C(C(=NC(=N4)Cl)Cl)Cl)O)O
InChI
InChI=1S/C20H12Cl3N5O11S3/c21-15-18(22)25-20(23)26-19(15)24-11-6-9(41(34,35)36)3-7-4-13(42(37,38)39)16(17(30)14(7)11)28-27-10-5-8(40(31,32)33)1-2-12(10)29/h1-6,29-30H,(H,24,25,26)(H,31,32,33)(H,34,35,36)(H,37,38,39)
InChIKey
MVQGBOKLJVBVTR-UHFFFAOYSA-N
Compound name
4-hydroxy-3-[(2-hydroxy-5-sulfophenyl)diazenyl]-5-[(2,5,6-trichloropyrimidin-4-yl)amino]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

698.8761 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 699.88338 248.2
[M+Na]+ 721.86532 188.2
[M+NH4]+ 716.90992 185.6
[M+K]+ 737.83926 190.0
[M-H]- 697.86882 179.6
[M+Na-2H]- 719.85077 206.0
[M]+ 698.87555 183.2
[M]- 698.87665 183.2
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.