CID 407618

Nsc7809

Structural Information

Molecular Formula
C22H16N4O6S2
SMILES
C1=CC=C2C(=C1)C=CC=C2N=NC3=C(C=C(C=C3)N=NC4=CC=C(C=C4)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C22H16N4O6S2/c27-33(28,29)18-11-8-16(9-12-18)23-24-17-10-13-21(22(14-17)34(30,31)32)26-25-20-7-3-5-15-4-1-2-6-19(15)20/h1-14H,(H,27,28,29)(H,30,31,32)
InChIKey
PAILURZOPJKWEW-UHFFFAOYSA-N
Compound name
2-(naphthalen-1-yldiazenyl)-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

496.05112 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.05840 211.7
[M+Na]+ 519.04034 218.3
[M-H]- 495.04384 223.3
[M+NH4]+ 514.08494 219.0
[M+K]+ 535.01428 213.0
[M+H-H2O]+ 479.04838 201.0
[M+HCOO]- 541.04932 229.1
[M+CH3COO]- 555.06497 245.0
[M+Na-2H]- 517.02579 222.9
[M]+ 496.05057 217.3
[M]- 496.05167 217.3
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.