CID 9576348

Einecs 267-823-7

Structural Information

Molecular Formula
C19H16N4O5S
SMILES
CC1=CC=C(C=C1)N/N=C\2/C(=O)C=C/C(=N\NC3=CC=C(C=C3)S(=O)(=O)O)/C2=O
InChI
InChI=1S/C19H16N4O5S/c1-12-2-4-13(5-3-12)21-23-18-17(24)11-10-16(19(18)25)22-20-14-6-8-15(9-7-14)29(26,27)28/h2-11,20-21H,1H3,(H,26,27,28)/b22-16+,23-18-
InChIKey
HFYBYGBZEXEPIG-UDMCLHRDSA-N
Compound name
4-[(2E)-2-[(5Z)-5-[(4-methylphenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

412.08414 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.09142 192.9
[M+Na]+ 435.07336 204.5
[M+NH4]+ 430.11796 197.5
[M+K]+ 451.04730 196.9
[M-H]- 411.07686 198.8
[M+Na-2H]- 433.05881 202.2
[M]+ 412.08359 196.4
[M]- 412.08469 196.4
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.