CID 173447

3-((4-amino-2-methoxyphenyl)azo)-4-hydroxy-6-((3-sulfophenyl)amino)-2-naphthalenesulfonic acid

Structural Information

Molecular Formula
C23H20N4O8S2
SMILES
COC1=C(C=CC(=C1)N)N=NC2=C(C=C3C=CC(=CC3=C2O)NC4=CC(=CC=C4)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C23H20N4O8S2/c1-35-20-10-14(24)6-8-19(20)26-27-22-21(37(32,33)34)9-13-5-7-16(12-18(13)23(22)28)25-15-3-2-4-17(11-15)36(29,30)31/h2-12,25,28H,24H2,1H3,(H,29,30,31)(H,32,33,34)
InChIKey
PZCJXFKUNIYUTQ-UHFFFAOYSA-N
Compound name
3-[(4-amino-2-methoxyphenyl)diazenyl]-4-hydroxy-6-(3-sulfoanilino)naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

544.07227 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 545.07955 218.2
[M+Na]+ 567.06149 223.2
[M-H]- 543.06499 225.5
[M+NH4]+ 562.10609 221.4
[M+K]+ 583.03543 218.5
[M+H-H2O]+ 527.06953 208.2
[M+HCOO]- 589.07047 230.0
[M+CH3COO]- 603.08612 252.2
[M+Na-2H]- 565.04694 227.2
[M]+ 544.07172 222.7
[M]- 544.07282 222.7
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.