CID 5486958

Xtt formazan

Structural Information

Molecular Formula
C22H19N7O13S2
SMILES
COC1=CC(=C(C=C1N/N=C(/C(=O)NC2=CC=CC=C2)\N=NC3=CC(=C(C=C3OC)[N+](=O)[O-])S(=O)(=O)O)S(=O)(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C22H19N7O13S2/c1-41-17-10-15(28(31)32)19(43(35,36)37)8-13(17)24-26-21(22(30)23-12-6-4-3-5-7-12)27-25-14-9-20(44(38,39)40)16(29(33)34)11-18(14)42-2/h3-11,24H,1-2H3,(H,23,30)(H,35,36,37)(H,38,39,40)/b26-21-,27-25?
InChIKey
SDLXZYXLQUWDNF-KDHGYWTRSA-N
Compound name
5-[(2Z)-2-[2-anilino-1-[(2-methoxy-4-nitro-5-sulfophenyl)diazenyl]-2-oxoethylidene]hydrazinyl]-4-methoxy-2-nitrobenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

53
References

0
Patents

653.0482 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 654.05548 224.7
[M+Na]+ 676.03742 232.6
[M-H]- 652.04092 230.8
[M+NH4]+ 671.08202 232.3
[M+K]+ 692.01136 225.7
[M+H-H2O]+ 636.04546 213.2
[M+HCOO]- 698.04640 234.0
[M+CH3COO]- 712.06205 256.1
[M+Na-2H]- 674.02287 269.5
[M]+ 653.04765 281.4
[M]- 653.04875 281.4
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.