CID 172634

70815-10-0

Structural Information

Molecular Formula
C23H17ClN4O8S2
SMILES
C1=CC(=CC=C1C(=O)NC2=CC(=C(C=C2)N=NC3=C(C=CC4=CC(=CC(=C43)O)S(=O)(=O)O)N)S(=O)(=O)O)Cl
InChI
InChI=1S/C23H17ClN4O8S2/c24-14-4-1-12(2-5-14)23(30)26-15-6-8-18(20(10-15)38(34,35)36)27-28-22-17(25)7-3-13-9-16(37(31,32)33)11-19(29)21(13)22/h1-11,29H,25H2,(H,26,30)(H,31,32,33)(H,34,35,36)
InChIKey
HSOQLAQOLLREFG-UHFFFAOYSA-N
Compound name
6-amino-5-[[4-[(4-chlorobenzoyl)amino]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

576.01764 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.02492 222.4
[M+Na]+ 599.00686 227.9
[M-H]- 575.01036 230.3
[M+NH4]+ 594.05146 225.4
[M+K]+ 614.98080 222.9
[M+H-H2O]+ 559.01490 214.4
[M+HCOO]- 621.01584 229.5
[M+CH3COO]- 635.03149 255.1
[M+Na-2H]- 596.99231 230.7
[M]+ 576.01709 228.5
[M]- 576.01819 228.5
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.