CID 132556006

Dtxsid901015231

Structural Information

Molecular Formula
C20H16N4O7S
SMILES
CC1=C(C=CC(=C1)S(=O)(=O)O)NN=C2C(=O)C=CC(=NNC3=CC=CC=C3C(=O)O)C2=O
InChI
InChI=1S/C20H16N4O7S/c1-11-10-12(32(29,30)31)6-7-14(11)21-24-18-17(25)9-8-16(19(18)26)23-22-15-5-3-2-4-13(15)20(27)28/h2-10,21-22H,1H3,(H,27,28)(H,29,30,31)
InChIKey
MLIUHVSZIYDSJE-UHFFFAOYSA-N
Compound name
2-[2-[5-[(2-methyl-4-sulfophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

456.07397 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.08125 201.8
[M+Na]+ 479.06319 208.5
[M-H]- 455.06669 212.0
[M+NH4]+ 474.10779 208.7
[M+K]+ 495.03713 204.2
[M+H-H2O]+ 439.07123 191.2
[M+HCOO]- 501.07217 223.4
[M+CH3COO]- 515.08782 239.0
[M+Na-2H]- 477.04864 206.2
[M]+ 456.07342 205.2
[M]- 456.07452 205.2
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.