CID 3022765

Dtxsid401118822

Structural Information

Molecular Formula
C21H17N3O9S2
SMILES
CC1=CC(=C(C=C1)O)N=NC2=CC(=C(C=C2)C=CC3=C(C=C(C=C3)[N+](=O)[O-])S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C21H17N3O9S2/c1-13-2-9-19(25)18(10-13)23-22-16-7-5-14(20(11-16)34(28,29)30)3-4-15-6-8-17(24(26)27)12-21(15)35(31,32)33/h2-12,25H,1H3,(H,28,29,30)(H,31,32,33)
InChIKey
CYPTVFMYUBJWES-UHFFFAOYSA-N
Compound name
5-[(2-hydroxy-5-methylphenyl)diazenyl]-2-[2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

519.04065 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 520.04793 213.7
[M+Na]+ 542.02987 216.8
[M-H]- 518.03337 220.9
[M+NH4]+ 537.07447 216.4
[M+K]+ 558.00381 206.7
[M+H-H2O]+ 502.03791 207.6
[M+HCOO]- 564.03885 225.8
[M+CH3COO]- 578.05450 232.5
[M+Na-2H]- 540.01532 222.2
[M]+ 519.04010 215.1
[M]- 519.04120 215.1
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.