CID 136072273

Einecs 304-576-7

Structural Information

Molecular Formula
C18H13N3O9S
SMILES
CC(=O)C1=CC(=C(C=C1O)O)N=NC2=C3C=CC(=CC3=C(C=C2O)S(=O)(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C18H13N3O9S/c1-8(22)11-5-13(15(24)6-14(11)23)19-20-18-10-3-2-9(21(26)27)4-12(10)17(7-16(18)25)31(28,29)30/h2-7,23-25H,1H3,(H,28,29,30)
InChIKey
NYAXBCYBZXJRTO-UHFFFAOYSA-N
Compound name
4-[(5-acetyl-2,4-dihydroxyphenyl)diazenyl]-3-hydroxy-7-nitronaphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

447.03726 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.04454 191.3
[M+Na]+ 470.02648 196.3
[M-H]- 446.02998 196.6
[M+NH4]+ 465.07108 197.9
[M+K]+ 486.00042 189.4
[M+H-H2O]+ 430.03452 187.1
[M+HCOO]- 492.03546 207.1
[M+CH3COO]- 506.05111 223.8
[M+Na-2H]- 468.01193 198.9
[M]+ 447.03671 193.9
[M]- 447.03781 193.9
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.