CID 103076

Dtxsid901149973

Structural Information

Molecular Formula
C28H24N4O8S2
SMILES
COC1=CC=C(C=C1)N=NC2=CC(=C(C=C2)C=CC3=C(C=C(C=C3)N=NC4=CC=C(C=C4)OC)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C28H24N4O8S2/c1-39-25-13-9-21(10-14-25)29-31-23-7-5-19(27(17-23)41(33,34)35)3-4-20-6-8-24(18-28(20)42(36,37)38)32-30-22-11-15-26(40-2)16-12-22/h3-18H,1-2H3,(H,33,34,35)(H,36,37,38)
InChIKey
ARNYAFUSKMSJTN-UHFFFAOYSA-N
Compound name
5-[(4-methoxyphenyl)diazenyl]-2-[2-[4-[(4-methoxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

608.1036 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 609.11088 242.5
[M+Na]+ 631.09282 246.9
[M-H]- 607.09632 255.8
[M+NH4]+ 626.13742 243.8
[M+K]+ 647.06676 242.0
[M+H-H2O]+ 591.10086 229.4
[M+HCOO]- 653.10180 259.5
[M+CH3COO]- 667.11745 265.9
[M+Na-2H]- 629.07827 249.8
[M]+ 608.10305 250.5
[M]- 608.10415 250.5
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.