CID 135666399

5850-41-9

Structural Information

Molecular Formula
C23H18N6O9S2
SMILES
CC1=C(C=C(C=C1)[N+](=O)[O-])N=NC2=C(C=C3C=C(C(=C(C3=C2N)O)N=NC4=CC=CC=C4)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C23H18N6O9S2/c1-12-7-8-15(29(31)32)11-16(12)26-27-21-17(39(33,34)35)9-13-10-18(40(36,37)38)22(23(30)19(13)20(21)24)28-25-14-5-3-2-4-6-14/h2-11,30H,24H2,1H3,(H,33,34,35)(H,36,37,38)
InChIKey
GZVSWPIOFCHTDW-UHFFFAOYSA-N
Compound name
4-amino-5-hydroxy-3-[(2-methyl-5-nitrophenyl)diazenyl]-6-phenyldiazenylnaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

586.0577 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 587.06498 222.9
[M+Na]+ 609.04692 224.7
[M-H]- 585.05042 231.9
[M+NH4]+ 604.09152 223.6
[M+K]+ 625.02086 216.9
[M+H-H2O]+ 569.05496 215.3
[M+HCOO]- 631.05590 238.0
[M+CH3COO]- 645.07155 258.4
[M+Na-2H]- 607.03237 237.0
[M]+ 586.05715 224.8
[M]- 586.05825 224.8
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.