CID 165363868

Dtxsid501370570

Structural Information

Molecular Formula
C17H13N5O12S2
SMILES
C1=CC(=CC2=C(C(=C(C=C21)S(=O)(=O)O)N=NC3=C(C(=CC(=C3)[N+](=O)[O-])[N+](=O)[O-])O)O)NCS(=O)(=O)O
InChI
InChI=1S/C17H13N5O12S2/c23-16-11-4-9(18-7-35(29,30)31)2-1-8(11)3-14(36(32,33)34)15(16)20-19-12-5-10(21(25)26)6-13(17(12)24)22(27)28/h1-6,18,23-24H,7H2,(H,29,30,31)(H,32,33,34)
InChIKey
PRCCPJRTGVRMDQ-UHFFFAOYSA-N
Compound name
4-hydroxy-3-[(2-hydroxy-3,5-dinitrophenyl)diazenyl]-6-(sulfomethylamino)naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

543.0002 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 544.00748 207.0
[M+Na]+ 565.98942 215.9
[M-H]- 541.99292 210.9
[M+NH4]+ 561.03402 214.2
[M+K]+ 581.96336 209.6
[M+H-H2O]+ 525.99746 199.5
[M+HCOO]- 587.99840 216.4
[M+CH3COO]- 602.01405 231.0
[M+Na-2H]- 563.97487 247.1
[M]+ 542.99965 257.5
[M]- 543.00075 257.5
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.