CID 19096

25738-43-6

Structural Information

Molecular Formula
C19H18N2O7S2
SMILES
CC1=CC(=C(C=C1C)N=NC2=C3C=CC(=CC3=CC(=C2O)S(=O)(=O)O)S(=O)(=O)O)C
InChI
InChI=1S/C19H18N2O7S2/c1-10-6-12(3)16(7-11(10)2)20-21-18-15-5-4-14(29(23,24)25)8-13(15)9-17(19(18)22)30(26,27)28/h4-9,22H,1-3H3,(H,23,24,25)(H,26,27,28)
InChIKey
OQQYJPVCDFFEIV-UHFFFAOYSA-N
Compound name
3-hydroxy-4-[(2,4,5-trimethylphenyl)diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

12
References

511
Patents

450.05554 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.062816 199.6
[M+Na]+ 473.044758 207.8
[M-H]- 449.048264 205.5
[M+NH4]+ 468.089363 208.6
[M+K]+ 489.018698 202.5
[M+H-H2O]+ 433.052800 191.8
[M+HCOO]- 495.053741 210.2
[M+CH3COO]- 509.069391 231.2
[M+Na-2H]- 471.030206 205.3
[M]+ 450.05499142 206.6
[M]- 450.05608858 206.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe