CID 176342

68227-73-6

Structural Information

Molecular Formula
C22H17N5O7S2
SMILES
C1=CC2=C(C(=C(C=C2C(=C1)N)S(=O)(=O)O)N=NC3=CC=C(C=C3)N=NC4=CC=C(C=C4)S(=O)(=O)O)O
InChI
InChI=1S/C22H17N5O7S2/c23-19-3-1-2-17-18(19)12-20(36(32,33)34)21(22(17)28)27-26-14-6-4-13(5-7-14)24-25-15-8-10-16(11-9-15)35(29,30)31/h1-12,28H,23H2,(H,29,30,31)(H,32,33,34)
InChIKey
FBWMBBLCNDSAKD-UHFFFAOYSA-N
Compound name
8-amino-4-hydroxy-3-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

527.05695 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 528.06423 215.4
[M+Na]+ 550.04617 221.2
[M-H]- 526.04967 225.2
[M+NH4]+ 545.09077 220.2
[M+K]+ 566.02011 216.3
[M+H-H2O]+ 510.05421 204.8
[M+HCOO]- 572.05515 231.3
[M+CH3COO]- 586.07080 253.3
[M+Na-2H]- 548.03162 226.2
[M]+ 527.05640 219.7
[M]- 527.05750 219.7
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.