CID 136086461

74499-56-2

Structural Information

Molecular Formula
C18H15N3O11S3
SMILES
CC(=O)NC1=CC=C(C=C1)N=NC2=C(C3=C(C=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)O
InChI
InChI=1S/C18H15N3O11S3/c1-9(22)19-11-2-4-12(5-3-11)20-21-17-15(35(30,31)32)7-10-6-13(33(24,25)26)8-14(34(27,28)29)16(10)18(17)23/h2-8,23H,1H3,(H,19,22)(H,24,25,26)(H,27,28,29)(H,30,31,32)
InChIKey
TVCSQXKOCPFXSH-UHFFFAOYSA-N
Compound name
7-[(4-acetamidophenyl)diazenyl]-8-hydroxynaphthalene-1,3,6-trisulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

544.9869 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 545.99418 213.6
[M+Na]+ 567.97612 216.1
[M-H]- 543.97962 214.8
[M+NH4]+ 563.02072 215.4
[M+K]+ 583.95006 211.2
[M+H-H2O]+ 527.98416 205.5
[M+HCOO]- 589.98510 216.6
[M+CH3COO]- 604.00075 242.9
[M+Na-2H]- 565.96157 225.9
[M]+ 544.98635 217.9
[M]- 544.98745 217.9
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.