CID 56842928

Einecs 254-429-5

Structural Information

Molecular Formula
C26H19N5O12S3
SMILES
C1=CC(=CC=C1N=NC2=CC=C(C=C2)S(=O)(=O)O)N=[N+](C3=CC(=C(C=C3)/C=C/C4=C(C=C(C=C4)[N+](=O)[O-])S(=O)(=O)O)S(=O)(=O)O)[O-]
InChI
InChI=1S/C26H19N5O12S3/c32-30(29-21-7-5-19(6-8-21)27-28-20-9-13-24(14-10-20)44(35,36)37)22-11-3-17(25(15-22)45(38,39)40)1-2-18-4-12-23(31(33)34)16-26(18)46(41,42)43/h1-16H,(H,35,36,37)(H,38,39,40)(H,41,42,43)/b2-1+,28-27?,30-29?
InChIKey
YWTZDFIHIOTNSS-MTGQAJCSSA-N
Compound name
[4-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]-3-sulfophenyl]-oxido-[4-[(4-sulfophenyl)diazenyl]phenyl]iminoazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

689.0192 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 690.026476 222.3
[M+Na]+ 712.008418 234.8
[M-H]- 688.011924 229.5
[M+NH4]+ 707.053023 231.4
[M+K]+ 727.982358 224.1
[M+H-H2O]+ 672.016460 239.3
[M+HCOO]- 734.017401 233.2
[M+CH3COO]- 748.033051 252.5
[M+Na-2H]- 709.993866 262.0
[M]+ 689.01865142 281.0
[M]- 689.01974858 281.0
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.