CID 407428

2,7-naphthalenedisulfonic acid, 3-[2-[4-(phenylamino)-1-naphthalenyl]diazenyl]-

Structural Information

Molecular Formula
C26H19N3O6S2
SMILES
C1=CC=C(C=C1)NC2=CC=C(C3=CC=CC=C32)N=NC4=C(C=C5C=C(C=CC5=C4)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C26H19N3O6S2/c30-36(31,32)20-11-10-17-15-25(26(37(33,34)35)16-18(17)14-20)29-28-24-13-12-23(21-8-4-5-9-22(21)24)27-19-6-2-1-3-7-19/h1-16,27H,(H,30,31,32)(H,33,34,35)
InChIKey
BGHIEJHQLIHWPX-UHFFFAOYSA-N
Compound name
3-[(4-anilinonaphthalen-1-yl)diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

533.07153 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 534.07881 218.8
[M+Na]+ 556.06075 226.1
[M-H]- 532.06425 228.7
[M+NH4]+ 551.10535 224.7
[M+K]+ 572.03469 219.9
[M+H-H2O]+ 516.06879 208.8
[M+HCOO]- 578.06973 232.0
[M+CH3COO]- 592.08538 247.5
[M+Na-2H]- 554.04620 231.1
[M]+ 533.07098 224.5
[M]- 533.07208 224.5
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.