CID 165340285

Dtxsid401373676

Structural Information

Molecular Formula
C23H18N4O10S2
SMILES
COC1=C(C=CC(=C1)[N+](=O)[O-])N=NC2=C(C=C3C=CC(=CC3=C2O)NC4=CC(=CC=C4)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C23H18N4O10S2/c1-37-20-12-16(27(29)30)7-8-19(20)25-26-22-21(39(34,35)36)9-13-5-6-15(11-18(13)23(22)28)24-14-3-2-4-17(10-14)38(31,32)33/h2-12,24,28H,1H3,(H,31,32,33)(H,34,35,36)
InChIKey
BGQJIDVHGKKHCM-UHFFFAOYSA-N
Compound name
4-hydroxy-3-[(2-methoxy-4-nitrophenyl)diazenyl]-6-(3-sulfoanilino)naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

574.04645 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 575.05373 219.3
[M+Na]+ 597.03567 220.8
[M-H]- 573.03917 226.5
[M+NH4]+ 592.08027 219.8
[M+K]+ 613.00961 212.9
[M+H-H2O]+ 557.04371 212.6
[M+HCOO]- 619.04465 230.9
[M+CH3COO]- 633.06030 246.9
[M+Na-2H]- 595.02112 232.8
[M]+ 574.04590 222.1
[M]- 574.04700 222.1
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.