CID 44148572

Einecs 281-534-3

Structural Information

Molecular Formula
C26H19N5O12S3
SMILES
C1=CC(=CC=C1N=NC2=CC=C(C=C2)S(=O)(=O)O)[N+](=NC3=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(22-11-6-19(7-12-22)27-28-20-8-13-24(14-9-20)44(35,36)37)29-21-5-3-17(25(15-21)45(38,39)40)1-2-18-4-10-23(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
JUJQGWYJENWPED-MTGQAJCSSA-N
Compound name
[4-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]-3-sulfophenyl]imino-oxido-[4-[(4-sulfophenyl)diazenyl]phenyl]azanium
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]+ 690.02648 222.3
[M+Na]+ 712.00842 234.8
[M-H]- 688.01192 229.5
[M+NH4]+ 707.05302 231.4
[M+K]+ 727.98236 224.1
[M+H-H2O]+ 672.01646 239.3
[M+HCOO]- 734.01740 233.2
[M+CH3COO]- 748.03305 252.5
[M+Na-2H]- 709.99387 262.0
[M]+ 689.01865 281.0
[M]- 689.01975 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.