CID 9576272

Einecs 267-091-9

Structural Information

Molecular Formula
C19H16N6O8S
SMILES
COC1=C(C=C(C=C1)S(=O)(=O)O)N/N=C/2\C=CC(=O)/C(=N/NC3=CC(=C(C=C3)[N+](=O)[O-])N)/C2=O
InChI
InChI=1S/C19H16N6O8S/c1-33-17-7-3-11(34(30,31)32)9-14(17)23-22-13-4-6-16(26)18(19(13)27)24-21-10-2-5-15(25(28)29)12(20)8-10/h2-9,21,23H,20H2,1H3,(H,30,31,32)/b22-13+,24-18-
InChIKey
QAYNMEBCWUYCIH-MKZYIIHUSA-N
Compound name
3-[(2E)-2-[(5Z)-5-[(3-amino-4-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]-4-methoxybenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

488.07504 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.08232 203.6
[M+Na]+ 511.06426 207.7
[M-H]- 487.06776 214.1
[M+NH4]+ 506.10886 207.9
[M+K]+ 527.03820 200.0
[M+H-H2O]+ 471.07230 196.0
[M+HCOO]- 533.07324 227.9
[M+CH3COO]- 547.08889 241.7
[M+Na-2H]- 509.04971 212.3
[M]+ 488.07449 204.3
[M]- 488.07559 204.3
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.