CID 135850932

Einecs 274-210-8

Structural Information

Molecular Formula
C22H17N4O10PS
SMILES
C1=CC(=CC(=C1)P(=O)(O)O)NC2=CC3=CC(=C(C(=C3C=C2)O)N=NC4=C(C=CC(=C4)[N+](=O)[O-])O)S(=O)(=O)O
InChI
InChI=1S/C22H17N4O10PS/c27-19-7-5-15(26(29)30)11-18(19)24-25-21-20(38(34,35)36)9-12-8-14(4-6-17(12)22(21)28)23-13-2-1-3-16(10-13)37(31,32)33/h1-11,23,27-28H,(H2,31,32,33)(H,34,35,36)
InChIKey
KYIOOEQDXKFDIB-UHFFFAOYSA-N
Compound name
4-hydroxy-3-[(2-hydroxy-5-nitrophenyl)diazenyl]-7-(3-phosphonoanilino)naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

560.0403 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.04758 207.1
[M+Na]+ 583.02952 207.9
[M-H]- 559.03302 212.5
[M+NH4]+ 578.07412 207.6
[M+K]+ 599.00346 202.4
[M+H-H2O]+ 543.03756 198.7
[M+HCOO]- 605.03850 226.6
[M+CH3COO]- 619.05415 244.1
[M+Na-2H]- 581.01497 245.9
[M]+ 560.03975 206.9
[M]- 560.04085 206.9
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.