CID 136192398

Einecs 299-885-6

Structural Information

Molecular Formula
C30H24N4O8S2
SMILES
CC1=C(C=CC(=C1)N=NC2=CC=C(C=C2)O)C3=C(C=C(C=C3)N=NC4=C(C=C5C=C(C=CC5=C4O)S(=O)(=O)O)S(=O)(=O)O)C
InChI
InChI=1S/C30H24N4O8S2/c1-17-13-21(32-31-20-3-7-23(35)8-4-20)5-10-25(17)26-11-6-22(14-18(26)2)33-34-29-28(44(40,41)42)16-19-15-24(43(37,38)39)9-12-27(19)30(29)36/h3-16,35-36H,1-2H3,(H,37,38,39)(H,40,41,42)
InChIKey
CUGOMFHFURQFLD-UHFFFAOYSA-N
Compound name
4-hydroxy-3-[[4-[4-[(4-hydroxyphenyl)diazenyl]-2-methylphenyl]-3-methylphenyl]diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

632.1036 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 633.110876 244.1
[M+Na]+ 655.092818 249.1
[M-H]- 631.096324 255.8
[M+NH4]+ 650.137423 244.4
[M+K]+ 671.066758 244.7
[M+H-H2O]+ 615.100860 232.1
[M+HCOO]- 677.101801 256.7
[M+CH3COO]- 691.117451 271.4
[M+Na-2H]- 653.078266 252.7
[M]+ 632.10305142 250.6
[M]- 632.10414858 250.6
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.