CID 21118094

67906-43-8

Structural Information

Molecular Formula
C27H19N6O10S3
SMILES
COC1=C(C2=C(C=C(C=C2)S(=O)(=O)O)C(=C1)N=NC3=C4C=C(C=CC4=C(C=C3)N=NC5=CC(=CC=C5)S(=O)(=O)O)S(=O)(=O)O)[N+]#N
InChI
InChI=1S/C27H18N6O10S3/c1-43-26-14-25(22-13-18(46(40,41)42)6-8-20(22)27(26)29-28)33-32-24-10-9-23(19-7-5-17(12-21(19)24)45(37,38)39)31-30-15-3-2-4-16(11-15)44(34,35)36/h2-14H,1H3,(H2-,34,35,36,37,38,39,40,41,42)/p+1
InChIKey
JRVPRNNXQIQGQY-UHFFFAOYSA-O
Compound name
2-methoxy-6-sulfo-4-[[7-sulfo-4-[(3-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1-diazonium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

683.0325 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 684.039776 277.2
[M+Na]+ 706.021718 282.0
[M-H]- 682.025224 284.4
[M+NH4]+ 701.066323 275.4
[M+K]+ 721.995658 273.4
[M+H-H2O]+ 666.029760 262.4
[M+HCOO]- 728.030701 282.7
[M+CH3COO]- 742.046351 272.6
[M+Na-2H]- 704.007166 285.1
[M]+ 683.03195142 277.7
[M]- 683.03304858 277.7
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.