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
1
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]+ 684.03978 249.5
[M+Na]+ 706.02172 253.5
[M+NH4]+ 701.06632 252.3
[M+K]+ 721.99566 251.7
[M-H]- 682.02522 246.7
[M+Na-2H]- 704.00717 269.0
[M]+ 683.03195 250.7
[M]- 683.03305 250.7
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.